dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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

C54H26N4O8S4 — CID 167059780

About dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 167059780) has the molecular formula C54H26N4O8S4 and a molecular weight of 987.09 g/mol. Its IUPAC name is dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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: 167059780
• Molecular Formula: C54H26N4O8S4
• Molecular Weight: 987.09 g/mol
• Exact Mass: 986.06
• IUPAC Name: dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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: N#Cc1cc2c(cc1C#N)C(=O)/C(=C/C1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)COC2
• InChI: InChI=1S/C54H26N4O8S4/c55-19-29-11-33-25-64-26-34(44(59)37(33)13-30(29)20-56)12-35-16-41-43(54(35,52(62)65-23-27-7-3-1-4-8-27)53(63)66-24-28-9-5-2-6-10-28)48-50(68-41)51-49(70-48)47-42(69-51)18-36(67-47)17-40-45(60)38-14-31(21-57)32(22-58)15-39(38)46(40)61/h1-18H,23-26H2/b34-12+
• InChIKey: XZUGPBNDAWSCPL-PONZDJLKSA-N
• XLogP: 10.80
• TPSA: 208.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.09
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 167059780) is dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 N#Cc1cc2c(cc1C#N)C(=O)/C(=C/C1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)COC2.

What is the InChIKey of dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 XZUGPBNDAWSCPL-PONZDJLKSA-N. The full InChI is InChI=1S/C54H26N4O8S4/c55-19-29-11-33-25-64-26-34(44(59)37(33)13-30(29)20-56)12-35-16-41-43(54(35,52(62)65-23-27-7-3-1-4-8-27)53(63)66-24-28-9-5-2-6-10-28)48-50(68-41)51-49(70-48)47-42(69-51)18-36(67-47)17-40-45(60)38-14-31(21-57)32(22-58)15-39(38)46(40)61/h1-18H,23-26H2/b34-12+.

What are the key properties of dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 987.09 g/mol, XLogP of 10.80, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 167059780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).