1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate

C29H23BF4N2 — CID 13016807

IUPAC1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccn2)cc1
InChIInChI=1S/C29H23N2.BF4/c1-4-12-23(13-5-1)22-31-28(25-16-8-3-9-17-25)20-26(24-14-6-2-7-15-24)21-29(31)27-18-10-11-19-30-27;2-1(3,4)5/h1-21H,22H2;/q+1;-1
InChIKeyXBRILRXORLRPFD-UHFFFAOYSA-N
MW486.32 g/mol
LogP7.72
Rot. Bonds5

About 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate

1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate (PubChem CID 13016807) has the molecular formula C29H23BF4N2 and a molecular weight of 486.32 g/mol. Its IUPAC name is 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
PubChem CID13016807
Molecular FormulaC29H23BF4N2
Molecular Weight486.32 g/mol
Exact Mass486.19
IUPAC Name1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccn2)cc1
InChIInChI=1S/C29H23N2.BF4/c1-4-12-23(13-5-1)22-31-28(25-16-8-3-9-17-25)20-26(24-14-6-2-7-15-24)21-29(31)27-18-10-11-19-30-27;2-1(3,4)5/h1-21H,22H2;/q+1;-1
InChIKeyXBRILRXORLRPFD-UHFFFAOYSA-N
XLogP7.72
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,2,4-triphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016817
2,4-diphenyl-1-prop-2-enyl-6-pyridin-2-ylpyridin-1-ium
CID 3756688
2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
CID 4556019
1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate
CID 44888382
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
1-[(4-fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
2-pyridin-2-ylpyridine tetrafluoroborate
CID 87562817
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium
CID 102393067
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate (CID 13016807) is 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccn2)cc1.
What is the InChIKey of 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate?
The InChIKey is XBRILRXORLRPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2.BF4/c1-4-12-23(13-5-1)22-31-28(25-16-8-3-9-17-25)20-26(24-14-6-2-7-15-24)21-29(31)27-18-10-11-19-30-27;2-1(3,4)5/h1-21H,22H2;/q+1;-1.
What are the key properties of 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate?
1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate has a molecular weight of 486.32 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 13016807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).