dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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

About dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 167051844) has the molecular formula C53H22N4O8S4 and a molecular weight of 971.05 g/mol. Its IUPAC name is dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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	167051844
Molecular Formula	C53H22N4O8S4
Molecular Weight	971.05 g/mol
Exact Mass	970.03
IUPAC Name	dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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	N#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O
InChI	InChI=1S/C53H22N4O8S4/c54-19-27-11-33-34(12-28(27)20-55)43(59)37(42(33)58)15-31-16-39-41(53(31,51(62)64-23-25-7-3-1-4-8-25)52(63)65-24-26-9-5-2-6-10-26)47-49(67-39)50-48(69-47)46-40(68-50)18-32(66-46)17-38-44(60)35-13-29(21-56)30(22-57)14-36(35)45(38)61/h1-18H,23-24H2
InChIKey	OHOMGSHNWNQTPF-UHFFFAOYSA-N
XLogP	10.47
TPSA	216.04 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	8
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.05
LogP ≤ 5	10.47
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 167051844) is dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 N#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O.

What is the InChIKey of dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 OHOMGSHNWNQTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H22N4O8S4/c54-19-27-11-33-34(12-28(27)20-55)43(59)37(42(33)58)15-31-16-39-41(53(31,51(62)64-23-25-7-3-1-4-8-25)52(63)65-24-26-9-5-2-6-10-26)47-49(67-39)50-48(69-47)46-40(68-50)18-32(66-46)17-38-44(60)35-13-29(21-56)30(22-57)14-36(35)45(38)61/h1-18H,23-24H2.

What are the key properties of dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 971.05 g/mol, XLogP of 10.47, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-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 167051844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).