1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate

C13H12BF4N — CID 13498899

IUPAC1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate
SMILESC=C(c1ccccc1)[n+]1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H12N.BF4/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2-1(3,4)5/h2-11H,1H2;/q+1;-1
InChIKeyZGLYDKCVAZGTDW-UHFFFAOYSA-N
MW269.05 g/mol
LogP3.79
Rot. Bonds2

About 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate

1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate (PubChem CID 13498899) has the molecular formula C13H12BF4N and a molecular weight of 269.05 g/mol. Its IUPAC name is 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate
PubChem CID13498899
Molecular FormulaC13H12BF4N
Molecular Weight269.05 g/mol
Exact Mass269.10
IUPAC Name1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate
SMILESC=C(c1ccccc1)[n+]1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H12N.BF4/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2-1(3,4)5/h2-11H,1H2;/q+1;-1
InChIKeyZGLYDKCVAZGTDW-UHFFFAOYSA-N
XLogP3.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Nicotine
CID 89594
Paraquat dichloride
CID 15938
Triprolidine
CID 5282443
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
Pheniramine
CID 4761
Paraquat
CID 15939
Myosmine
CID 442649
5-Ethyl-2-methylpyridine
CID 7728
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
2,4-Dimethylpyridine
CID 7936
3-Ethylpyridine
CID 10823

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate (CID 13498899) is 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate is C=C(c1ccccc1)[n+]1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate?
The InChIKey is ZGLYDKCVAZGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N.BF4/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2-1(3,4)5/h2-11H,1H2;/q+1;-1.
What are the key properties of 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate?
1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate has a molecular weight of 269.05 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethenyl)pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 13498899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).