4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

C31H3F14N5 — CID 162523543

About 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 162523543) has the molecular formula C31H3F14N5 and a molecular weight of 711.37 g/mol. Its IUPAC name is 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 162523543
• Molecular Formula: C31H3F14N5
• Molecular Weight: 711.37 g/mol
• Exact Mass: 711.02
• IUPAC Name: 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#CC(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)/C1=C(/C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H3F14N5/c32-22-15(7-49)23(33)27(37)20(26(22)36)13(5-47)18-17(12(4-46)9-1-10(30(40,41)42)3-11(2-9)31(43,44)45)19(18)14(6-48)21-28(38)24(34)16(8-50)25(35)29(21)39/h1-3H/b18-13-,19-14-
• InChIKey: AOIMCDTUGBPRSL-SXQSXHJWSA-N
• XLogP: 8.83
• TPSA: 118.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.37
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 162523543) is 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is N#CC(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)/C1=C(/C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is AOIMCDTUGBPRSL-SXQSXHJWSA-N. The full InChI is InChI=1S/C31H3F14N5/c32-22-15(7-49)23(33)27(37)20(26(22)36)13(5-47)18-17(12(4-46)9-1-10(30(40,41)42)3-11(2-9)31(43,44)45)19(18)14(6-48)21-28(38)24(34)16(8-50)25(35)29(21)39/h1-3H/b18-13-,19-14-.

What are the key properties of 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 711.37 g/mol, XLogP of 8.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 162523543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).