dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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

C50H30O8S4 — CID 167059776

About dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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 167059776) has the molecular formula C50H30O8S4 and a molecular weight of 887.05 g/mol. Its IUPAC name is dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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: 167059776
• Molecular Formula: C50H30O8S4
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.08
• IUPAC Name: dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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: C=C/C=C1/C(=O)C(=O)C(=C\C2=Cc3sc4c(sc5c6sc(/C=C7\C(=O)C(=O)c8ccccc87)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)/C1=C/C
• InChI: InChI=1S/C50H30O8S4/c1-3-13-32-30(4-2)34(41(53)39(32)51)20-28-21-36-38(50(28,48(55)57-24-26-14-7-5-8-15-26)49(56)58-25-27-16-9-6-10-17-27)44-46(60-36)47-45(62-44)43-37(61-47)23-29(59-43)22-35-31-18-11-12-19-33(31)40(52)42(35)54/h3-23H,1,24-25H2,2H3/b30-4+,32-13+,34-20-,35-22-
• InChIKey: FGWGBGLKTVWGJR-HWAVEPEHSA-N
• XLogP: 10.96
• TPSA: 120.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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 167059776) is dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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 C=C/C=C1/C(=O)C(=O)C(=C\C2=Cc3sc4c(sc5c6sc(/C=C7\C(=O)C(=O)c8ccccc87)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)/C1=C/C.

What is the InChIKey of dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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 FGWGBGLKTVWGJR-HWAVEPEHSA-N. The full InChI is InChI=1S/C50H30O8S4/c1-3-13-32-30(4-2)34(41(53)39(32)51)20-28-21-36-38(50(28,48(55)57-24-26-14-7-5-8-15-26)49(56)58-25-27-16-9-6-10-17-27)44-46(60-36)47-45(62-44)43-37(61-47)23-29(59-43)22-35-31-18-11-12-19-33(31)40(52)42(35)54/h3-23H,1,24-25H2,2H3/b30-4+,32-13+,34-20-,35-22-.

What are the key properties of dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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 887.05 g/mol, XLogP of 10.96, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]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 167059776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).