Chem Tetrabenzyldiphosphate Dsrpl

Compound 414
  CheckMol                        TMF02:r0:m0
MF=C28H28O7P2 MW=538.47
 37 40  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4876   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.7320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.7320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.0236   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.2668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    0.7792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -0.7084   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.5348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.7084   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2633    3.7780   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9433   -2.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    2.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -2.1960   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1476    0.0472   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5502    4.5336   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5455   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2538   -2.9280   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9551    3.8017   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1358   -2.9280   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4345   -0.6848   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5384    6.0449   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0590    6.0567   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2656   -4.4156   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5643   -2.1724   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2656    4.5573   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6682    4.5691   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4227   -2.1724   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2279    6.8123   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5761   -5.1594   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8748   -2.9044   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2774    6.0685   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6800    6.0803   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8867   -4.3920   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9906    6.8241   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16 02  0  1  0  0
 12 17 01  0  1  0  0
 13 18 02  0  1  0  0
 13 19 01  0  1  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22 01  0  1  0  0
 17 23 02  0  1  0  0
 18 24 01  0  1  0  0
 19 25 02  0  1  0  0
 20 26 02  0  1  0  0
 20 27 01  0  1  0  0
 21 28 02  0  1  0  0
 21 29 01  0  1  0  0
 22 30 02  0  1  0  0
 24 31 02  0  1  0  0
 26 32 01  0  1  0  0
 27 33 02  0  1  0  0
 28 34 01  0  1  0  0
 29 35 02  0  1  0  0
 32 36 02  0  1  0  0
 34 37 02  0  1  0  0
 23 30 01  0  1  0  0
 25 31 01  0  1  0  0
 33 36 01  0  1  0  0
 35 37 01  0  1  0  0
M  END

Tetrabenzyldiphosphate

₹ 0.00 0.00

Chemical Name - Tetrabenzyldiphosphate
Mol Weight - 538.471
Smiles - O=P(OCc1ccccc1)(OCc1ccccc1)OP(OCc1ccccc1)(OCc1ccccc1)=O

Property Name	Property Value
Mol Name	Tetrabenzyldiphosphate
Molweight	538.471
Monoisotopic Mass	538.131029
Clogp	3.9342
Clogs	-4.478
H Acceptors	7
Total Surface Area	405.12
Relative Psa	0.20744
Polar Surface Area	99.91
Druglikeness	-18.488
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.40541
Molecular Flexibility	0.54176
Molecular Complexity	0.67908
Fragments	1
Non H Atoms	37
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	14
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3 Atoms	11
Symmetric Atoms	28
Smiles	O=P(OCc1ccccc1)(OCc1ccccc1)OP(OCc1ccccc1)(OCc1ccccc1)=O
InChIKey	InChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChI	NSBNXCZCLRBQTA-UHFFFAOYSA-N

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1 - Tetrabenzyldiphosphate
2 - Tetrabenzyldiphosphate

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Tetrabenzyldiphosphate