4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile

C25H17F3N3+ — CID 89189220

IUPAC4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cccc(/C=C/c3ccc(C#N)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C25H17F3N3/c26-25(27,28)18-31-23(14-12-19-4-8-21(16-29)9-5-19)2-1-3-24(31)15-13-20-6-10-22(17-30)11-7-20/h1-15H,18H2/q+1/b14-12+,15-13+
InChIKeyCOXOLPFWCJUMNS-QUMQEAAQSA-N
MW416.43 g/mol
LogP5.62
Rot. Bonds5

About 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile

4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile (PubChem CID 89189220) has the molecular formula C25H17F3N3+ and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile
PubChem CID89189220
Molecular FormulaC25H17F3N3+
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cccc(/C=C/c3ccc(C#N)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C25H17F3N3/c26-25(27,28)18-31-23(14-12-19-4-8-21(16-29)9-5-19)2-1-3-24(31)15-13-20-6-10-22(17-30)11-7-20/h1-15H,18H2/q+1/b14-12+,15-13+
InChIKeyCOXOLPFWCJUMNS-QUMQEAAQSA-N
XLogP5.62
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile (CID 89189220) is 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2cccc(/C=C/c3ccc(C#N)cc3)[n+]2CC(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile?
The InChIKey is COXOLPFWCJUMNS-QUMQEAAQSA-N. The full InChI is InChI=1S/C25H17F3N3/c26-25(27,28)18-31-23(14-12-19-4-8-21(16-29)9-5-19)2-1-3-24(31)15-13-20-6-10-22(17-30)11-7-20/h1-15H,18H2/q+1/b14-12+,15-13+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile?
4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile has a molecular weight of 416.43 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-(4-cyanophenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 89189220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).