(2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile

C46H31N5OS3 — CID 177314587

IUPAC(2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile
SMILESCCc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1c(c(S)c(C)n1C)C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C46H31N5OS3/c1-6-27-15-33(18-36-39(30(22-49)23-50)34-16-28(20-47)29(21-48)17-35(34)42(36)52)54-44(27)38-19-37-45(55-38)41-40(43(53)26(4)51(41)5)46(37,31-11-7-24(2)8-12-31)32-13-9-25(3)10-14-32/h7-19,53H,6H2,1-5H3/b36-18-
InChIKeyLOGKIKHTAVXYRO-VHFSBPNMSA-N
MW765.99 g/mol
LogP10.78
Rot. Bonds5

About (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile

(2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile (PubChem CID 177314587) has the molecular formula C46H31N5OS3 and a molecular weight of 765.99 g/mol. Its IUPAC name is (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name(2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile
PubChem CID177314587
Molecular FormulaC46H31N5OS3
Molecular Weight765.99 g/mol
Exact Mass765.17
IUPAC Name(2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile
SMILESCCc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1c(c(S)c(C)n1C)C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C46H31N5OS3/c1-6-27-15-33(18-36-39(30(22-49)23-50)34-16-28(20-47)29(21-48)17-35(34)42(36)52)54-44(27)38-19-37-45(55-38)41-40(43(53)26(4)51(41)5)46(37,31-11-7-24(2)8-12-31)32-13-9-25(3)10-14-32/h7-19,53H,6H2,1-5H3/b36-18-
InChIKeyLOGKIKHTAVXYRO-VHFSBPNMSA-N
XLogP10.78
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.99
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
The IUPAC name of (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile (CID 177314587) is (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile.
What is the SMILES notation for (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
The canonical SMILES for (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile is CCc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1c(c(S)c(C)n1C)C2(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
The InChIKey is LOGKIKHTAVXYRO-VHFSBPNMSA-N. The full InChI is InChI=1S/C46H31N5OS3/c1-6-27-15-33(18-36-39(30(22-49)23-50)34-16-28(20-47)29(21-48)17-35(34)42(36)52)54-44(27)38-19-37-45(55-38)41-40(43(53)26(4)51(41)5)46(37,31-11-7-24(2)8-12-31)32-13-9-25(3)10-14-32/h7-19,53H,6H2,1-5H3/b36-18-.
What are the key properties of (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
(2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile has a molecular weight of 765.99 g/mol, XLogP of 10.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(dicyanomethylidene)-2-[[5-[10,11-dimethyl-7,7-bis(4-methylphenyl)-9-sulfanyl-3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-ethylthiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 177314587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).