dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate

C57H30O6S6 — CID 167064629

About dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate

dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate (PubChem CID 167064629) has the molecular formula C57H30O6S6 and a molecular weight of 1003.26 g/mol. Its IUPAC name is dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
• PubChem CID: 167064629
• Molecular Formula: C57H30O6S6
• Molecular Weight: 1003.26 g/mol
• Exact Mass: 1002.04
• IUPAC Name: dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
• SMILES: O=C1C(=CC2=Cc3sc4c(sc5c6sc(C=C7C(=S)c8cc9ccccc9cc8C7=S)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C57H30O6S6/c58-46-37-19-31-15-7-8-16-32(31)20-38(37)47(59)41(46)23-35-24-43-45(57(35,55(60)62-27-29-11-3-1-4-12-29)56(61)63-28-30-13-5-2-6-14-30)51-53(67-43)54-52(69-51)50-44(68-54)26-36(66-50)25-42-48(64)39-21-33-17-9-10-18-34(33)22-40(39)49(42)65/h1-26H,27-28H2
• InChIKey: UEKKXZFMHQSUSW-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 86.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.26
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

The IUPAC name of dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate (CID 167064629) is dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate.

What is the SMILES notation for dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

The canonical SMILES for dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate is O=C1C(=CC2=Cc3sc4c(sc5c6sc(C=C7C(=S)c8cc9ccccc9cc8C7=S)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

The InChIKey is UEKKXZFMHQSUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30O6S6/c58-46-37-19-31-15-7-8-16-32(31)20-38(37)47(59)41(46)23-35-24-43-45(57(35,55(60)62-27-29-11-3-1-4-12-29)56(61)63-28-30-13-5-2-6-14-30)51-53(67-43)54-52(69-51)50-44(68-54)26-36(66-50)25-42-48(64)39-21-33-17-9-10-18-34(33)22-40(39)49(42)65/h1-26H,27-28H2.

What are the key properties of dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate has a molecular weight of 1003.26 g/mol, XLogP of 14.36, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate is sourced from PubChem (CID 167064629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).