2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C40H19F3N4O2S2 — CID 165035770

About 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 165035770) has the molecular formula C40H19F3N4O2S2 and a molecular weight of 708.75 g/mol. Its IUPAC name is 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 165035770
• Molecular Formula: C40H19F3N4O2S2
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.09
• IUPAC Name: 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)-c1sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc1C31CCCC1)C2=C(C#N)C#N
• InChI: InChI=1S/C40H19F3N4O2S2/c1-18-6-23-25(12-31(18)41)36(48)27(34(23)19(14-44)15-45)7-21-9-29-38(50-21)39-30(40(29)4-2-3-5-40)10-22(51-39)8-28-35(20(16-46)17-47)24-11-32(42)33(43)13-26(24)37(28)49/h6-13H,2-5H2,1H3/b27-7-,28-8-
• InChIKey: NNANSKYVYKLKCR-LFYYPXOLSA-N
• XLogP: 9.54
• TPSA: 129.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 165035770) is 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)-c1sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc1C31CCCC1)C2=C(C#N)C#N.

What is the InChIKey of 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is NNANSKYVYKLKCR-LFYYPXOLSA-N. The full InChI is InChI=1S/C40H19F3N4O2S2/c1-18-6-23-25(12-31(18)41)36(48)27(34(23)19(14-44)15-45)7-21-9-29-38(50-21)39-30(40(29)4-2-3-5-40)10-22(51-39)8-28-35(20(16-46)17-47)24-11-32(42)33(43)13-26(24)37(28)49/h6-13H,2-5H2,1H3/b27-7-,28-8-.

What are the key properties of 2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 708.75 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 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]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 165035770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).