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

C36H6F11N7 — CID 167122222

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile (PubChem CID 167122222) has the molecular formula C36H6F11N7 and a molecular weight of 745.47 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile
• PubChem CID: 167122222
• Molecular Formula: C36H6F11N7
• Molecular Weight: 745.47 g/mol
• Exact Mass: 745.05
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2c(F)c3c(c(F)c21)C(=C(C#N)C#N)C(c1ccc(C#N)c(C(F)(F)F)c1)=C3C#N
• InChI: InChI=1S/C36H6F11N7/c37-32-28-21(12-53)24(14-1-2-15(7-48)23(5-14)36(45,46)47)26(17(8-49)9-50)30(28)33(38)31-27(18(10-51)11-52)25(22(13-54)29(31)32)16-3-19(34(39,40)41)6-20(4-16)35(42,43)44/h1-6H
• InChIKey: OTYGRUJBQLNCRX-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 166.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.47
LogP ≤ 5	9.39
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-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile (CID 167122222) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2c(F)c3c(c(F)c21)C(=C(C#N)C#N)C(c1ccc(C#N)c(C(F)(F)F)c1)=C3C#N.

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

The InChIKey is OTYGRUJBQLNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6F11N7/c37-32-28-21(12-53)24(14-1-2-15(7-48)23(5-14)36(45,46)47)26(17(8-49)9-50)30(28)33(38)31-27(18(10-51)11-52)25(22(13-54)29(31)32)16-3-19(34(39,40)41)6-20(4-16)35(42,43)44/h1-6H.

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile has a molecular weight of 745.47 g/mol, XLogP of 9.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 167122222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).