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

C51H42F4N4O2S4 — CID 146182637

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

2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146182637) has the molecular formula C51H42F4N4O2S4 and a molecular weight of 947.18 g/mol. Its IUPAC name is 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 146182637
• Molecular Formula: C51H42F4N4O2S4
• Molecular Weight: 947.18 g/mol
• Exact Mass: 946.21
• IUPAC Name: 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCC(CC)CSC(SCC(CC)CCCC)=C1c2cc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2-c2sc(C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21
• InChI: InChI=1S/C51H42F4N4O2S4/c1-5-9-11-26(7-3)24-62-51(63-25-27(8-4)12-10-6-2)45-36-14-30(13-35-43(28(20-56)21-57)31-15-38(52)40(54)17-33(31)47(35)60)64-49(36)50-37(45)19-42(65-50)46-44(29(22-58)23-59)32-16-39(53)41(55)18-34(32)48(46)61/h13-19,26-27,46H,5-12,24-25H2,1-4H3/b35-13-,51-45?
• InChIKey: UDNPGIYAUKFXOC-PIJCKYDASA-N
• XLogP: 14.82
• TPSA: 129.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.18
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 146182637) is 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCC(CC)CSC(SCC(CC)CCCC)=C1c2cc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2-c2sc(C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21.

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

The InChIKey is UDNPGIYAUKFXOC-PIJCKYDASA-N. The full InChI is InChI=1S/C51H42F4N4O2S4/c1-5-9-11-26(7-3)24-62-51(63-25-27(8-4)12-10-6-2)45-36-14-30(13-35-43(28(20-56)21-57)31-15-38(52)40(54)17-33(31)47(35)60)64-49(36)50-37(45)19-42(65-50)46-44(29(22-58)23-59)32-16-39(53)41(55)18-34(32)48(46)61/h13-19,26-27,46H,5-12,24-25H2,1-4H3/b35-13-,51-45?.

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

2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 947.18 g/mol, XLogP of 14.82, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146182637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).