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

C36H8F9N7 — CID 167125320

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

2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile (PubChem CID 167125320) has the molecular formula C36H8F9N7 and a molecular weight of 709.49 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
• PubChem CID: 167125320
• Molecular Formula: C36H8F9N7
• Molecular Weight: 709.49 g/mol
• Exact Mass: 709.07
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2ccc(C#N)c(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)=C3C#N
• InChI: InChI=1S/C36H8F9N7/c37-34(38,39)27-4-3-17(6-29(27)36(43,44)45)31-26(15-52)22-7-21-23(8-24(22)33(31)20(12-49)13-50)32(19(10-47)11-48)30(25(21)14-51)16-1-2-18(9-46)28(5-16)35(40,41)42/h1-8H
• InChIKey: NOWCBEWFLBYNGO-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 166.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.49
LogP ≤ 5	9.11
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-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile (CID 167125320) is 2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile.

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

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

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

The InChIKey is NOWCBEWFLBYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F9N7/c37-34(38,39)27-4-3-17(6-29(27)36(43,44)45)31-26(15-52)22-7-21-23(8-24(22)33(31)20(12-49)13-50)32(19(10-47)11-48)30(25(21)14-51)16-1-2-18(9-46)28(5-16)35(40,41)42/h1-8H.

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

2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile has a molecular weight of 709.49 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 167125320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).