2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile

C36H8F3N9 — CID 167122083

About 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile

2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile (PubChem CID 167122083) has the molecular formula C36H8F3N9 and a molecular weight of 623.52 g/mol. Its IUPAC name is 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile
• PubChem CID: 167122083
• Molecular Formula: C36H8F3N9
• Molecular Weight: 623.52 g/mol
• Exact Mass: 623.09
• IUPAC Name: 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(C(F)(F)F)c(C#N)c1)=C3C#N
• InChI: InChI=1S/C36H8F3N9/c37-36(38,39)31-4-3-19(6-22(31)11-42)33-30(17-48)26-7-25-27(8-28(26)35(33)24(14-45)15-46)34(23(12-43)13-44)32(29(25)16-47)18-1-2-20(9-40)21(5-18)10-41/h1-8H
• InChIKey: YXPFZXXTISFKNK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 214.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.52
LogP ≤ 5	6.82
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-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile (CID 167122083) is 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(C(F)(F)F)c(C#N)c1)=C3C#N.

What is the InChIKey of 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile?

The InChIKey is YXPFZXXTISFKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F3N9/c37-36(38,39)31-4-3-19(6-22(31)11-42)33-30(17-48)26-7-25-27(8-28(26)35(33)24(14-45)15-46)34(23(12-43)13-44)32(29(25)16-47)18-1-2-20(9-40)21(5-18)10-41/h1-8H.

What are the key properties of 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile?

2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile has a molecular weight of 623.52 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 167122083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).