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

C65H34O8S4 — CID 167051910

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

dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate (PubChem CID 167051910) has the molecular formula C65H34O8S4 and a molecular weight of 1071.25 g/mol. Its IUPAC name is dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate
• PubChem CID: 167051910
• Molecular Formula: C65H34O8S4
• Molecular Weight: 1071.25 g/mol
• Exact Mass: 1070.11
• IUPAC Name: dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate
• SMILES: O=C1C(=Cc2cc3c(s2)-c2sc4c(sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc54)c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc4ccccc4cc3cc21
• InChI: InChI=1S/C65H34O8S4/c66-54-45-23-39-19-35-15-7-8-16-36(35)20-40(39)24-46(45)55(67)49(54)27-43-29-51-58(74-43)60-53(65(51,63(70)72-31-33-11-3-1-4-12-33)64(71)73-32-34-13-5-2-6-14-34)61-62(77-60)59-52(76-61)30-44(75-59)28-50-56(68)47-25-41-21-37-17-9-10-18-38(37)22-42(41)26-48(47)57(50)69/h1-30H,31-32H2
• InChIKey: GXPYLSSPEUOEES-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 120.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.25
LogP ≤ 5	15.53
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate (CID 167051910) is dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate.

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

The canonical SMILES for dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate is O=C1C(=Cc2cc3c(s2)-c2sc4c(sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc54)c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc4ccccc4cc3cc21.

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

The InChIKey is GXPYLSSPEUOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H34O8S4/c66-54-45-23-39-19-35-15-7-8-16-36(35)20-40(39)24-46(45)55(67)49(54)27-43-29-51-58(74-43)60-53(65(51,63(70)72-31-33-11-3-1-4-12-33)64(71)73-32-34-13-5-2-6-14-34)61-62(77-60)59-52(76-61)30-44(75-59)28-50-56(68)47-25-41-21-37-17-9-10-18-38(37)22-42(41)26-48(47)57(50)69/h1-30H,31-32H2.

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

dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate has a molecular weight of 1071.25 g/mol, XLogP of 15.53, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate is sourced from PubChem (CID 167051910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).