2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

C34H3F7N8 — CID 175629055

About 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (PubChem CID 175629055) has the molecular formula C34H3F7N8 and a molecular weight of 656.44 g/mol. Its IUPAC name is 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
• PubChem CID: 175629055
• Molecular Formula: C34H3F7N8
• Molecular Weight: 656.44 g/mol
• Exact Mass: 656.04
• IUPAC Name: 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(F)c(C#N)c(F)c2F)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2cc(F)c(C#N)c(F)c2F)C1=C(C#N)C#N
• InChI: InChI=1S/C34H3F7N8/c35-22-2-16(30(37)32(39)18(22)8-46)26-20(10-48)28-14(24(26)12(4-42)5-43)1-15-25(13(6-44)7-45)27(21(11-49)29(15)34(28)41)17-3-23(36)19(9-47)33(40)31(17)38/h1-3H
• InChIKey: ZXTJNLXRTIGVAD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.44
LogP ≤ 5	6.90
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (CID 175629055) is 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.

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

The canonical SMILES for 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2cc(F)c(C#N)c(F)c2F)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2cc(F)c(C#N)c(F)c2F)C1=C(C#N)C#N.

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

The InChIKey is ZXTJNLXRTIGVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H3F7N8/c35-22-2-16(30(37)32(39)18(22)8-46)26-20(10-48)28-14(24(26)12(4-42)5-43)1-15-25(13(6-44)7-45)27(21(11-49)29(15)34(28)41)17-3-23(36)19(9-47)33(40)31(17)38/h1-3H.

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

2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile has a molecular weight of 656.44 g/mol, XLogP of 6.90, 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-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).