4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid

C30H22NO2+ — CID 3720319

IUPAC4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H21NO2/c32-30(33)25-16-18-27(19-17-25)31-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H/p+1
InChIKeyRWIXLXQLXKUAIK-UHFFFAOYSA-O
MW428.51 g/mol
LogP6.66
Rot. Bonds5

About 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid

4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid (PubChem CID 3720319) has the molecular formula C30H22NO2+ and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
PubChem CID3720319
Molecular FormulaC30H22NO2+
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H21NO2/c32-30(33)25-16-18-27(19-17-25)31-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H/p+1
InChIKeyRWIXLXQLXKUAIK-UHFFFAOYSA-O
XLogP6.66
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
CID 3449593
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate
CID 11734364
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
CID 135404283

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid?
The IUPAC name of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid (CID 3720319) is 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid.
What is the SMILES notation for 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid?
The canonical SMILES for 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid is O=C(O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid?
The InChIKey is RWIXLXQLXKUAIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H21NO2/c32-30(33)25-16-18-27(19-17-25)31-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H/p+1.
What are the key properties of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid?
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid has a molecular weight of 428.51 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid is sourced from PubChem (CID 3720319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).