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

C38H9F12N7 — CID 175619340

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

2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (PubChem CID 175619340) has the molecular formula C38H9F12N7 and a molecular weight of 791.51 g/mol. Its IUPAC name is 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
• PubChem CID: 175619340
• Molecular Formula: C38H9F12N7
• Molecular Weight: 791.51 g/mol
• Exact Mass: 791.07
• IUPAC Name: 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
• SMILES: Cc1c(C(F)(F)F)cc(C2=C(C#N)c3cc4c(cc3C2=C(C#N)C#N)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)=C4C#N)cc1C(F)(F)F
• InChI: InChI=1S/C38H9F12N7/c1-15-27(35(39,40)41)2-16(3-28(15)36(42,43)44)31-24(12-55)20-6-21-23(7-22(20)33(31)18(8-51)9-52)34(19(10-53)11-54)32(25(21)13-56)17-4-29(37(45,46)47)26(14-57)30(5-17)38(48,49)50/h2-7H,1H3
• InChIKey: AVVVIYBAJVGUCP-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 166.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.51
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (CID 175619340) is 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

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

The canonical SMILES for 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is Cc1c(C(F)(F)F)cc(C2=C(C#N)c3cc4c(cc3C2=C(C#N)C#N)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)=C4C#N)cc1C(F)(F)F.

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

The InChIKey is AVVVIYBAJVGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H9F12N7/c1-15-27(35(39,40)41)2-16(3-28(15)36(42,43)44)31-24(12-55)20-6-21-23(7-22(20)33(31)18(8-51)9-52)34(19(10-53)11-54)32(25(21)13-56)17-4-29(37(45,46)47)26(14-57)30(5-17)38(48,49)50/h2-7H,1H3.

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

2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile has a molecular weight of 791.51 g/mol, XLogP of 10.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175619340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).