tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate

C82H48O12S3 — CID 167050674

About tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate

tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate (PubChem CID 167050674) has the molecular formula C82H48O12S3 and a molecular weight of 1321.47 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
• PubChem CID: 167050674
• Molecular Formula: C82H48O12S3
• Molecular Weight: 1321.47 g/mol
• Exact Mass: 1320.23
• IUPAC Name: tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
• SMILES: O=C1C(=Cc2cc3c(s2)C2=C(c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc5c4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc4ccccc4cc3cc21
• InChI: InChI=1S/C82H48O12S3/c83-70-59-33-53-29-49-25-13-14-26-50(49)30-54(53)34-60(59)71(84)63(70)37-57-39-65-74(95-57)67-68(81(65,77(87)91-41-45-17-5-1-6-18-45)78(88)92-42-46-19-7-2-8-20-46)76-69(82(67,79(89)93-43-47-21-9-3-10-22-47)80(90)94-44-48-23-11-4-12-24-48)75-66(97-76)40-58(96-75)38-64-72(85)61-35-55-31-51-27-15-16-28-52(51)32-56(55)36-62(61)73(64)86/h1-40H,41-44H2
• InChIKey: KQEDSHWUSMRSET-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 173.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.47
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate (CID 167050674) is tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate is O=C1C(=Cc2cc3c(s2)C2=C(c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc5c4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc4ccccc4cc3cc21.

What is the InChIKey of tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate?

The InChIKey is KQEDSHWUSMRSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H48O12S3/c83-70-59-33-53-29-49-25-13-14-26-50(49)30-54(53)34-60(59)71(84)63(70)37-57-39-65-74(95-57)67-68(81(65,77(87)91-41-45-17-5-1-6-18-45)78(88)92-42-46-19-7-2-8-20-46)76-69(82(67,79(89)93-43-47-21-9-3-10-22-47)80(90)94-44-48-23-11-4-12-24-48)75-66(97-76)40-58(96-75)38-64-72(85)61-35-55-31-51-27-15-16-28-52(51)32-56(55)36-62(61)73(64)86/h1-40H,41-44H2.

What are the key properties of tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate?

tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate has a molecular weight of 1321.47 g/mol, XLogP of 16.95, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate is sourced from PubChem (CID 167050674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).