4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile

C19H14N3OP+2 — CID 141092925

IUPAC4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile
SMILESN#Cc1ccc(-[n+]2ccc(-c3cc[n+](CC#P=O)cc3)cc2)cc1
InChIInChI=1S/C19H14N3OP/c20-15-16-1-3-19(4-2-16)22-11-7-18(8-12-22)17-5-9-21(10-6-17)13-14-24-23/h1-12H,13H2/q+2
InChIKeyZIDVOAYWRNWYPY-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.04
Rot. Bonds3

About 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile

4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile (PubChem CID 141092925) has the molecular formula C19H14N3OP+2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile
PubChem CID141092925
Molecular FormulaC19H14N3OP+2
Molecular Weight331.32 g/mol
Exact Mass331.09
IUPAC Name4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile
SMILESN#Cc1ccc(-[n+]2ccc(-c3cc[n+](CC#P=O)cc3)cc2)cc1
InChIInChI=1S/C19H14N3OP/c20-15-16-1-3-19(4-2-16)22-11-7-18(8-12-22)17-5-9-21(10-6-17)13-14-24-23/h1-12H,13H2/q+2
InChIKeyZIDVOAYWRNWYPY-UHFFFAOYSA-N
XLogP3.04
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
CID 18319367
oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide
CID 141066301
[2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride
CID 23021297
2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
CID 139815727
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
CID 19745607
azulene-6-carbonitrile
CID 91533837
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
CID 177393565
1-(10-phenylanthracen-9-yl)pyridin-1-ium-4-carbonitrile
CID 71344266
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile (CID 141092925) is 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile is N#Cc1ccc(-[n+]2ccc(-c3cc[n+](CC#P=O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile?
The InChIKey is ZIDVOAYWRNWYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N3OP/c20-15-16-1-3-19(4-2-16)22-11-7-18(8-12-22)17-5-9-21(10-6-17)13-14-24-23/h1-12H,13H2/q+2.
What are the key properties of 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile?
4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile has a molecular weight of 331.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile is sourced from PubChem (CID 141092925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).