benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate

C36H19NO2S6 — CID 167050784

IUPACbenzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
SMILESO=C(OCc1ccccc1)n1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2sc(C=C3C(=S)c4ccccc4C3=S)cc21
InChIInChI=1S/C36H19NO2S6/c38-36(39-18-19-8-2-1-3-9-19)37-28-16-20(14-26-30(40)22-10-4-5-11-23(22)31(26)41)44-34(28)35-29(37)17-21(45-35)15-27-32(42)24-12-6-7-13-25(24)33(27)43/h1-17H,18H2
InChIKeyCHCOXMDYGCAELT-UHFFFAOYSA-N
MW689.96 g/mol
LogP10.17
Rot. Bonds4

About benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate

benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (PubChem CID 167050784) has the molecular formula C36H19NO2S6 and a molecular weight of 689.96 g/mol. Its IUPAC name is benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate.

Molecular Properties

Compound Namebenzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
PubChem CID167050784
Molecular FormulaC36H19NO2S6
Molecular Weight689.96 g/mol
Exact Mass688.97
IUPAC Namebenzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
SMILESO=C(OCc1ccccc1)n1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2sc(C=C3C(=S)c4ccccc4C3=S)cc21
InChIInChI=1S/C36H19NO2S6/c38-36(39-18-19-8-2-1-3-9-19)37-28-16-20(14-26-30(40)22-10-4-5-11-23(22)31(26)41)44-34(28)35-29(37)17-21(45-35)15-27-32(42)24-12-6-7-13-25(24)33(27)43/h1-17H,18H2
InChIKeyCHCOXMDYGCAELT-UHFFFAOYSA-N
XLogP10.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.96
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
The IUPAC name of benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (CID 167050784) is benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate.
What is the SMILES notation for benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
The canonical SMILES for benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is O=C(OCc1ccccc1)n1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2sc(C=C3C(=S)c4ccccc4C3=S)cc21.
What is the InChIKey of benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
The InChIKey is CHCOXMDYGCAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19NO2S6/c38-36(39-18-19-8-2-1-3-9-19)37-28-16-20(14-26-30(40)22-10-4-5-11-23(22)31(26)41)44-34(28)35-29(37)17-21(45-35)15-27-32(42)24-12-6-7-13-25(24)33(27)43/h1-17H,18H2.
What are the key properties of benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate has a molecular weight of 689.96 g/mol, XLogP of 10.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,10-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is sourced from PubChem (CID 167050784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).