Chem 4 Tert Butylcalix4arene Dsrpl

Compound 419
  CheckMol                        TMF02:r0:m0
MF=C44H56O4 MW=648.92
 48 52  0 20  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.7607   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5912    0.0238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2837    2.2821   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8868    0.7845   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.3907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    3.0429   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.1902    3.2568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    2.3059   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9018   -2.4604   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.2480    2.9715   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1705    3.0666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.4486   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6387   -3.7560   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0207    1.6760   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0088    4.2909   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.4098    4.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    3.8274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    1.7710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.1292   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -3.7441   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8661   -5.0516   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.3804   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.6878   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.5302    4.3028   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.3447   -5.0397   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8305   -4.0294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -6.3472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    3.0072   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5168    0.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    5.6222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -3.0548   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.5865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -7.6428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -7.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -0.7964   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6103    4.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516    6.9415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    6.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.5333   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2434   -3.7917   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.5509   -1.5333   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.7726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -3.0310   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8821   -3.7679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -5.0635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2015   -4.5049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -2.4486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  9  0  0
  2  4 01  0  9  0  0
  3  5 01  0  9  0  0
  3  6  1  0 16  0  0
  4  7 02  0  9  0  0
  4  8  1  0 16  0  0
  5  9 02  0  9  0  0
  6 10  1  0 16  0  0
  8 11  1  0 16  0  0
  9 12  1  0  0  0  0
 10 13 02  0  9  0  0
 10 14 01  0  9  0  0
 11 15 02  0  9  0  0
 11 16 01  0  9  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21 01  0  9  0  0
 14 22 02  0  9  0  0
 15 23  1  0  0  0  0
 15 24 01  0  9  0  0
 16 25 02  0  9  0  0
 21 26 02  0  9  0  0
 21 27  1  0 16  0  0
 22 28  1  0  0  0  0
 24 29 02  0  9  0  0
 24 30  1  0 16  0  0
 25 31  1  0  0  0  0
 27 32  1  0 16  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0 16  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40 02  0  9  0  0
 32 41 01  0  9  0  0
 36 42 02  0  9  0  0
 40 43  1  0  0  0  0
 41 44 02  0  9  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  7  9 01  0  9  0  0
 22 26 01  0  9  0  0
 25 29 01  0  9  0  0
 36 40 01  0  9  0  0
 42 44 01  0  9  0  0
M  END

4-Tert-butylcalix[4]arene

₹ 0.00 0.00

Chemical Name - 4-Tert-butylcalix[4]arene
Mol Weight - 648.925
Smiles - CC(C)(C)c(cc1Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(Cc(cc(C(C)(C)C)cc4C5)c4O)c3O)c2O)cc5c1O

Property Name	Property Value
Mol Name	4-Tert-butylcalix[4]arene
Molweight	648.925
Monoisotopic Mass	648.41786
Clogp	12.208
Clogs	-10.83
H Acceptors	4
H Donors	4
Total Surface Area	508.24
Relative Psa	0.1031
Polar Surface Area	80.92
Druglikeness	-5.3142
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.3125
Molecular Flexibility	0.29897
Molecular Complexity	0.9395
Fragments	1
Non H Atoms	48
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	4
Rings Closures	5
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3 Atoms	24
Symmetric Atoms	40
Smiles	CC(C)(C)c(cc1Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(Cc(cc(C(C)(C)C)cc4C5)c4O)c3O)c2O)cc5c1O
InChIKey	InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
InChI	NVKLTRSBZLYZHK-UHFFFAOYSA-N

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1 - 4-Tert-butylcalix[4]arene
2 - 4-Tert-butylcalix[4]arene

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4-Tert-butylcalix[4]arene