1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate

C29H22BF4N — CID 12665546

IUPAC1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H22N.BF4/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25;2-1(3,4)5/h1-22H;/q+1;-1
InChIKeyWJMVXJXAHPJPPF-UHFFFAOYSA-N
MW471.31 g/mol
LogP8.26
Rot. Bonds4

About 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate

1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate (PubChem CID 12665546) has the molecular formula C29H22BF4N and a molecular weight of 471.31 g/mol. Its IUPAC name is 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate
PubChem CID12665546
Molecular FormulaC29H22BF4N
Molecular Weight471.31 g/mol
Exact Mass471.18
IUPAC Name1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H22N.BF4/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25;2-1(3,4)5/h1-22H;/q+1;-1
InChIKeyWJMVXJXAHPJPPF-UHFFFAOYSA-N
XLogP8.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 58.26
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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Frequently Asked Questions

What is the IUPAC name of 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate (CID 12665546) is 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate?
The InChIKey is WJMVXJXAHPJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N.BF4/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25;2-1(3,4)5/h1-22H;/q+1;-1.
What are the key properties of 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate?
1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate has a molecular weight of 471.31 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6-tetraphenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 12665546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).