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

C34H5F5N8 — CID 175629213

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

2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile (PubChem CID 175629213) has the molecular formula C34H5F5N8 and a molecular weight of 620.46 g/mol. Its IUPAC name is 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile
• PubChem CID: 175629213
• Molecular Formula: C34H5F5N8
• Molecular Weight: 620.46 g/mol
• Exact Mass: 620.06
• IUPAC Name: 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2ccc(C#N)c(F)c2F)=C(C#N)c2c1cc1c(c2F)C(=C(C#N)C#N)C(c2ccc(C#N)c(F)c2F)=C1C#N
• InChI: InChI=1S/C34H5F5N8/c35-30-14(6-40)1-3-18(32(30)37)26-22(12-46)20-5-21-24(16(8-42)9-43)27(19-4-2-15(7-41)31(36)33(19)38)23(13-47)28(21)34(39)29(20)25(26)17(10-44)11-45/h1-5H
• InChIKey: SEEVUFDJKPBIDZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	6.62
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile (CID 175629213) is 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile.

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

The canonical SMILES for 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C#N)c(F)c2F)=C(C#N)c2c1cc1c(c2F)C(=C(C#N)C#N)C(c2ccc(C#N)c(F)c2F)=C1C#N.

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

The InChIKey is SEEVUFDJKPBIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H5F5N8/c35-30-14(6-40)1-3-18(32(30)37)26-22(12-46)20-5-21-24(16(8-42)9-43)27(19-4-2-15(7-41)31(36)33(19)38)23(13-47)28(21)34(39)29(20)25(26)17(10-44)11-45/h1-5H.

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

2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile has a molecular weight of 620.46 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-cyano-2,3-difluorophenyl)-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 175629213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).