2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile

C33H4F5N9 — CID 175629393

About 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile

2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile (PubChem CID 175629393) has the molecular formula C33H4F5N9 and a molecular weight of 621.45 g/mol. Its IUPAC name is 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile
• PubChem CID: 175629393
• Molecular Formula: C33H4F5N9
• Molecular Weight: 621.45 g/mol
• Exact Mass: 621.05
• IUPAC Name: 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(C#N)ncc2F)=C(C#N)c2c(F)c3c(c(F)c21)C(=C(C#N)C#N)C(c1cc(F)c(C#N)cc1F)=C3C#N
• InChI: InChI=1S/C33H4F5N9/c34-21-3-18(22(35)1-13(21)4-39)27-20(11-46)29-31(25(27)15(7-42)8-43)33(38)30-24(14(5-40)6-41)26(19(10-45)28(30)32(29)37)17-2-16(9-44)47-12-23(17)36/h1-3,12H
• InChIKey: RWYNKFSDAONCCB-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 203.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.45
LogP ≤ 5	6.02
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile (CID 175629393) is 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2cc(C#N)ncc2F)=C(C#N)c2c(F)c3c(c(F)c21)C(=C(C#N)C#N)C(c1cc(F)c(C#N)cc1F)=C3C#N.

What is the InChIKey of 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile?

The InChIKey is RWYNKFSDAONCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H4F5N9/c34-21-3-18(22(35)1-13(21)4-39)27-20(11-46)29-31(25(27)15(7-42)8-43)33(38)30-24(14(5-40)6-41)26(19(10-45)28(30)32(29)37)17-2-16(9-44)47-12-23(17)36/h1-3,12H.

What are the key properties of 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile?

2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile has a molecular weight of 621.45 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyano-2,5-difluorophenyl)-6-(2-cyano-5-fluoro-4-pyridinyl)-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175629393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).