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

C38H5F13N8 — CID 175621905

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

2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile (PubChem CID 175621905) has the molecular formula C38H5F13N8 and a molecular weight of 820.49 g/mol. Its IUPAC name is 2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile
• PubChem CID: 175621905
• Molecular Formula: C38H5F13N8
• Molecular Weight: 820.49 g/mol
• Exact Mass: 820.04
• IUPAC Name: 2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)=C1C#N
• InChI: InChI=1S/C38H5F13N8/c39-34-32-19(30(16(6-52)7-53)29(23(32)13-59)15-3-26(37(46,47)48)22(12-58)27(4-15)38(49,50)51)5-18-20(10-56)28(31(33(18)34)17(8-54)9-55)14-1-24(35(40,41)42)21(11-57)25(2-14)36(43,44)45/h1-5H
• InChIKey: CDYZTFWKBJORTA-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.49
LogP ≤ 5	10.14
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-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile?

The IUPAC name of 2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile (CID 175621905) is 2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile.

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

The canonical SMILES for 2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile is N#CC(C#N)=C1C(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)=C1C#N.

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

The InChIKey is CDYZTFWKBJORTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H5F13N8/c39-34-32-19(30(16(6-52)7-53)29(23(32)13-59)15-3-26(37(46,47)48)22(12-58)27(4-15)38(49,50)51)5-18-20(10-56)28(31(33(18)34)17(8-54)9-55)14-1-24(35(40,41)42)21(11-57)25(2-14)36(43,44)45/h1-5H.

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

2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile has a molecular weight of 820.49 g/mol, XLogP of 10.14, 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-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 175621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).