2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C40H22F3N5O2S2 — CID 164964215

About 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 164964215) has the molecular formula C40H22F3N5O2S2 and a molecular weight of 725.78 g/mol. Its IUPAC name is 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 164964215
• Molecular Formula: C40H22F3N5O2S2
• Molecular Weight: 725.78 g/mol
• Exact Mass: 725.12
• IUPAC Name: 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCC(C)Cn1c2cc(/C=C3\C(=O)c4cc(F)c(C)cc4C3=C(C#N)C#N)sc2c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21
• InChI: InChI=1S/C40H22F3N5O2S2/c1-4-18(2)17-48-33-8-22(6-28-35(20(13-44)14-45)24-5-19(3)30(41)11-26(24)37(28)49)51-39(33)40-34(48)9-23(52-40)7-29-36(21(15-46)16-47)25-10-31(42)32(43)12-27(25)38(29)50/h5-12,18H,4,17H2,1-3H3/b28-6-,29-7-
• InChIKey: NIHOFQHSNWYVQY-JWFABKDZSA-N
• XLogP: 9.85
• TPSA: 134.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.78
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 164964215) is 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCC(C)Cn1c2cc(/C=C3\C(=O)c4cc(F)c(C)cc4C3=C(C#N)C#N)sc2c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21.

What is the InChIKey of 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is NIHOFQHSNWYVQY-JWFABKDZSA-N. The full InChI is InChI=1S/C40H22F3N5O2S2/c1-4-18(2)17-48-33-8-22(6-28-35(20(13-44)14-45)24-5-19(3)30(41)11-26(24)37(28)49)51-39(33)40-34(48)9-23(52-40)7-29-36(21(15-46)16-47)25-10-31(42)32(43)12-27(25)38(29)50/h5-12,18H,4,17H2,1-3H3/b28-6-,29-7-.

What are the key properties of 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 725.78 g/mol, XLogP of 9.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 164964215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).