Chem 5101520 Tetrakis4 Nitrophenylporphyrin Dsrpl

Compound 421
  CheckMol                        TMF02:r0:m0
MF=C44H26N8O8 MW=794.74
 60 68  0 24  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.3056   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.3176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    2.6113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.6232   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7067    3.9169   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2759    3.9289   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0479    5.2225   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5452    5.2345   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2998    6.5401   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8330    6.4443   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4613    7.8218   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7793    7.6181   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6595    5.2105   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0123    9.2232   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.0120    7.9176   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.1808    7.0911   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.1089    5.6058   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.8624   10.1695   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.3833    9.3670   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.4624    7.9535   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9822   11.7027   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.7681    7.2229   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.5822    9.4867   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2995   12.4573   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2639   12.5651   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.0737    7.9775   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.7800    5.7495   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.4323   10.4330   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -8.8399   10.3132   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2875   13.9546   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5811   11.7267   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6653   12.0381   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3597   14.0624   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.3793    7.2468   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.0857    5.0189   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9833   11.8345   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.4686   11.7626   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5691   14.7092   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8628   12.4813   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6116   13.2120   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8091   14.4577   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.3913    5.7735   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.1448   13.1161   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8508   13.9786   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.6969    5.0428   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   14.4218   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1325   14.7332   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0025    5.7975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7089    3.5695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688   15.7274   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3967   14.4337   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.4142   14.0025   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   16.2305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   17.0330   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1514   15.7394   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.4207   17.0450   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1753   18.3506   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446   19.6562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6726   18.3626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9 02  0  1  0  0
  9 10  1  0  0  0  0
 10 11 02  3 16  0  0
 10 12 01  0 16  0  0
 11 13 01  0  9  0  0
 11 14 01  0  9  0  0
 12 15 02  0  9  0  0
 12 16 01  0  9  0  0
 13 17 01  0  9  0  0
 14 18 02  0  9  0  0
 15 19 01  0  9  0  0
 16 20 02  0  9  0  0
 17 21 02  3 16  0  0
 19 22 02  3 16  0  0
 21 23  1  0  0  0  0
 21 24 01  0 16  0  0
 22 25  1  0  0  0  0
 22 26 01  0 16  0  0
 23 27 02  0  1  0  0
 23 28 01  0  1  0  0
 24 29 02  0  9  0  0
 24 30 01  0  9  0  0
 25 31 02  0  1  0  0
 25 32 01  0  1  0  0
 26 33 01  0  9  0  0
 26 34 02  0  9  0  0
 27 35 01  0  1  0  0
 28 36 02  0  1  0  0
 29 37 01  0  9  0  0
 30 38 02  0  9  0  0
 31 39 01  0  1  0  0
 32 40 02  0  1  0  0
 33 41 01  0  9  0  0
 34 42 01  0  9  0  0
 35 43 02  0  1  0  0
 37 44 02  3 16  0  0
 39 45 02  0  1  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  1  0  0  0  0
 47 51 02  0  1  0  0
 47 52 01  0  1  0  0
 48 53  2  0  0  0  0
 48 54  1  0  0  0  0
 51 55 01  0  1  0  0
 52 56 02  0  1  0  0
 55 57 02  0  1  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
  8  9 01  0  1  0  0
 17 18 01  0  9  0  0
 19 20 01  0  9  0  0
 36 43 01  0  1  0  0
 37 38 01  0  9  0  0
 40 45 01  0  1  0  0
 41 42 02  0  9  0  0
 41 44 01  0 16  0  0
 56 57 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  46   1
M  CHG  1  48   1
M  CHG  1  50  -1
M  CHG  1  54  -1
M  CHG  1  58   1
M  CHG  1  60  -1
M  END

5,10,15,20-tetrakis(4-nitrophenyl)porphyrin

₹ 0.00 0.00

Chemical Name - 5,10,15,20-tetrakis(4-nitrophenyl)porphyrin
Mol Weight - 794.738
Smiles - [O-][N+](c(cc1)ccc1C(c1ccc(C(c(cc2)ccc2[N+]([O-])=O)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c(cc1)ccc1[N+]([O-])=O)=C(C=C1)NC1=C3c(cc1)ccc1[N+]([O-])=O)=O

Property Name	Property Value
Mol Name	5,10,15,20-tetrakis(4-nitrophenyl)porphyrin
Molweight	794.738
Monoisotopic Mass	794.187362
Clogp	2.0172
Clogs	-10.505
H Acceptors	16
H Donors	2
Total Surface Area	571.13
Relative Psa	0.29792
Polar Surface Area	235.82
Druglikeness	-3.863
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.35
Molecular Flexibility	0.21121
Molecular Complexity	1.0234
Fragments	1
Non H Atoms	60
Non Ch Atoms	16
Electronegative Atoms	16
Rotatable Bonds	8
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	29
Sp3 Atoms	4
Symmetric Atoms	33
Aromatic Nitrogens	1
Basic Nitrogens	2
Acidic Oxygens	4
Smiles	[O-][N+](c(cc1)ccc1C(c1ccc(C(c(cc2)ccc2[N+]([O-])=O)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c(cc1)ccc1[N+]([O-])=O)=C(C=C1)NC1=C3c(cc1)ccc1[N+]([O-])=O)=O
InChIKey	InChI=1S/C44H26N8O8/c53-49(54)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)50(55)56)37-21-23-39(47-37)44(28-7-15-32(16-8-28)52(59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-3
InChI	FVHZCBQLLFLQAG-UHFFFAOYSA-N

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1 - 5,10,15,20-tetrakis(4-nitrophenyl)porphyrin
2 - 5,10,15,20-tetrakis(4-nitrophenyl)porphyrin

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5,10,15,20-tetrakis(4-nitrophenyl)porphyrin