1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate

C30H23BClF4N — CID 12846148

IUPAC1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate
SMILESClc1cccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c(-c3ccccc3)c2)c1.F[B-](F)(F)F
InChIInChI=1S/C30H23ClN.BF4/c31-28-18-10-17-26(19-28)27-20-29(24-13-6-2-7-14-24)32(22-23-11-4-1-5-12-23)30(21-27)25-15-8-3-9-16-25;2-1(3,4)5/h1-21H,22H2;/q+1;-1
InChIKeyUPRDWPXBGQBPRL-UHFFFAOYSA-N
MW519.78 g/mol
LogP8.98
Rot. Bonds5

About 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate

1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate (PubChem CID 12846148) has the molecular formula C30H23BClF4N and a molecular weight of 519.78 g/mol. Its IUPAC name is 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate
PubChem CID12846148
Molecular FormulaC30H23BClF4N
Molecular Weight519.78 g/mol
Exact Mass519.15
IUPAC Name1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate
SMILESClc1cccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c(-c3ccccc3)c2)c1.F[B-](F)(F)F
InChIInChI=1S/C30H23ClN.BF4/c31-28-18-10-17-26(19-28)27-20-29(24-13-6-2-7-14-24)32(22-23-11-4-1-5-12-23)30(21-27)25-15-8-3-9-16-25;2-1(3,4)5/h1-21H,22H2;/q+1;-1
InChIKeyUPRDWPXBGQBPRL-UHFFFAOYSA-N
XLogP8.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 58.98
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

1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016807
1-[(4-fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
CID 4556019
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
CID 2779794
1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate
CID 44888382
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
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 chlorate
CID 24994606
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
1-chloro-3-(2-phenylphenyl)benzene
CID 69293962

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate (CID 12846148) is 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate is Clc1cccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c(-c3ccccc3)c2)c1.F[B-](F)(F)F.
What is the InChIKey of 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate?
The InChIKey is UPRDWPXBGQBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN.BF4/c31-28-18-10-17-26(19-28)27-20-29(24-13-6-2-7-14-24)32(22-23-11-4-1-5-12-23)30(21-27)25-15-8-3-9-16-25;2-1(3,4)5/h1-21H,22H2;/q+1;-1.
What are the key properties of 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate?
1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate has a molecular weight of 519.78 g/mol, XLogP of 8.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 12846148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).