4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile

C33H9F9N6 — CID 162523472

About 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile

4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162523472) has the molecular formula C33H9F9N6 and a molecular weight of 660.46 g/mol. Its IUPAC name is 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 162523472
• Molecular Formula: C33H9F9N6
• Molecular Weight: 660.46 g/mol
• Exact Mass: 660.07
• IUPAC Name: 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
• SMILES: N#CC(=C1C(=C(C#N)c2ccc(C#N)c(C(F)(F)F)c2)C1=C(C#N)c1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H9F9N6/c34-31(35,36)25-7-16(1-4-19(25)10-43)22(13-46)28-29(23(14-47)17-2-5-20(11-44)26(8-17)32(37,38)39)30(28)24(15-48)18-3-6-21(12-45)27(9-18)33(40,41)42/h1-9H/b28-22-,29-23+,30-24-
• InChIKey: FGVUWNLROJHKEY-KQYSOGQDSA-N
• XLogP: 8.60
• TPSA: 142.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.46
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile (CID 162523472) is 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile is N#CC(=C1C(=C(C#N)c2ccc(C#N)c(C(F)(F)F)c2)C1=C(C#N)c1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is FGVUWNLROJHKEY-KQYSOGQDSA-N. The full InChI is InChI=1S/C33H9F9N6/c34-31(35,36)25-7-16(1-4-19(25)10-43)22(13-46)28-29(23(14-47)17-2-5-20(11-44)26(8-17)32(37,38)39)30(28)24(15-48)18-3-6-21(12-45)27(9-18)33(40,41)42/h1-9H/b28-22-,29-23+,30-24-.

What are the key properties of 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile?

4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 660.46 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162523472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).