2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

C36H7F13N6 — CID 175621833

About 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (PubChem CID 175621833) has the molecular formula C36H7F13N6 and a molecular weight of 770.47 g/mol. Its IUPAC name is 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
• PubChem CID: 175621833
• Molecular Formula: C36H7F13N6
• Molecular Weight: 770.47 g/mol
• Exact Mass: 770.05
• IUPAC Name: 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C1=C(C#N)C#N
• InChI: InChI=1S/C36H7F13N6/c37-32-30-18(28(16(8-50)9-51)26(20(30)12-54)14-1-3-22(33(38,39)40)24(5-14)35(44,45)46)7-19-29(17(10-52)11-53)27(21(13-55)31(19)32)15-2-4-23(34(41,42)43)25(6-15)36(47,48)49/h1-7H
• InChIKey: OPEIVUBCXUCQKV-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 142.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.47
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (CID 175621833) is 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C1=C(C#N)C#N.

What is the InChIKey of 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?

The InChIKey is OPEIVUBCXUCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H7F13N6/c37-32-30-18(28(16(8-50)9-51)26(20(30)12-54)14-1-3-22(33(38,39)40)24(5-14)35(44,45)46)7-19-29(17(10-52)11-53)27(21(13-55)31(19)32)15-2-4-23(34(41,42)43)25(6-15)36(47,48)49/h1-7H.

What are the key properties of 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?

2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile has a molecular weight of 770.47 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175621833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).