(2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile

C45H29N5O2S3 — CID 177314594

IUPAC(2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile
SMILESCNc1c(C)sc2c1C(c1ccc(C)cc1)(c1ccc(C)cc1)c1cc(-c3sc(/C=C4\C(=O)c5cc(C#N)c(C#N)cc5C4=C(C#N)C#N)cc3OC)sc1-2
InChIInChI=1S/C45H29N5O2S3/c1-23-6-10-29(11-7-23)45(30-12-8-24(2)9-13-30)35-18-37(55-42(35)44-39(45)40(50-4)25(3)53-44)43-36(52-5)17-31(54-43)16-34-38(28(21-48)22-49)32-14-26(19-46)27(20-47)15-33(32)41(34)51/h6-18,50H,1-5H3/b34-16-
InChIKeyYQDJGFNVMWKZGG-MJXLXAJKSA-N
MW767.96 g/mol
LogP10.70
Rot. Bonds6

About (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile

(2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile (PubChem CID 177314594) has the molecular formula C45H29N5O2S3 and a molecular weight of 767.96 g/mol. Its IUPAC name is (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name(2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile
PubChem CID177314594
Molecular FormulaC45H29N5O2S3
Molecular Weight767.96 g/mol
Exact Mass767.15
IUPAC Name(2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile
SMILESCNc1c(C)sc2c1C(c1ccc(C)cc1)(c1ccc(C)cc1)c1cc(-c3sc(/C=C4\C(=O)c5cc(C#N)c(C#N)cc5C4=C(C#N)C#N)cc3OC)sc1-2
InChIInChI=1S/C45H29N5O2S3/c1-23-6-10-29(11-7-23)45(30-12-8-24(2)9-13-30)35-18-37(55-42(35)44-39(45)40(50-4)25(3)53-44)43-36(52-5)17-31(54-43)16-34-38(28(21-48)22-49)32-14-26(19-46)27(20-47)15-33(32)41(34)51/h6-18,50H,1-5H3/b34-16-
InChIKeyYQDJGFNVMWKZGG-MJXLXAJKSA-N
XLogP10.70
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
The IUPAC name of (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile (CID 177314594) is (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile.
What is the SMILES notation for (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
The canonical SMILES for (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile is CNc1c(C)sc2c1C(c1ccc(C)cc1)(c1ccc(C)cc1)c1cc(-c3sc(/C=C4\C(=O)c5cc(C#N)c(C#N)cc5C4=C(C#N)C#N)cc3OC)sc1-2.
What is the InChIKey of (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
The InChIKey is YQDJGFNVMWKZGG-MJXLXAJKSA-N. The full InChI is InChI=1S/C45H29N5O2S3/c1-23-6-10-29(11-7-23)45(30-12-8-24(2)9-13-30)35-18-37(55-42(35)44-39(45)40(50-4)25(3)53-44)43-36(52-5)17-31(54-43)16-34-38(28(21-48)22-49)32-14-26(19-46)27(20-47)15-33(32)41(34)51/h6-18,50H,1-5H3/b34-16-.
What are the key properties of (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile?
(2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile has a molecular weight of 767.96 g/mol, XLogP of 10.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(dicyanomethylidene)-2-[[4-methoxy-5-[10-methyl-9-(methylamino)-7,7-bis(4-methylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-3-oxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 177314594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).