2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile

C35H5F4N9 — CID 175629284

About 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile

2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile (PubChem CID 175629284) has the molecular formula C35H5F4N9 and a molecular weight of 627.48 g/mol. Its IUPAC name is 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile
• PubChem CID: 175629284
• Molecular Formula: C35H5F4N9
• Molecular Weight: 627.48 g/mol
• Exact Mass: 627.06
• IUPAC Name: 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(F)c(C#N)cc2F)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(F)c(C#N)cc2F)=C1C#N
• InChI: InChI=1S/C35H5F4N9/c36-26-4-20(28(38)1-15(26)6-40)34-23(12-46)19-3-22-30(17(8-42)9-43)35(21-5-27(37)16(7-41)2-29(21)39)25(14-48)32(22)24(13-47)33(19)31(34)18(10-44)11-45/h1-5H
• InChIKey: SSNGGANHDCGSDE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 214.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.48
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile?

The IUPAC name of 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile (CID 175629284) is 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile.

What is the SMILES notation for 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile?

The canonical SMILES for 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile is N#CC(C#N)=C1C(c2cc(F)c(C#N)cc2F)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(F)c(C#N)cc2F)=C1C#N.

What is the InChIKey of 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile?

The InChIKey is SSNGGANHDCGSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H5F4N9/c36-26-4-20(28(38)1-15(26)6-40)34-23(12-46)19-3-22-30(17(8-42)9-43)35(21-5-27(37)16(7-41)2-29(21)39)25(14-48)32(22)24(13-47)33(19)31(34)18(10-44)11-45/h1-5H.

What are the key properties of 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile?

2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile has a molecular weight of 627.48 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-cyano-2,5-difluorophenyl)-3,7-bis(dicyanomethylidene)-s-indacene-1,4,5-tricarbonitrile is sourced from PubChem (CID 175629284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).