2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate

C30H21NO2 — CID 5122260

IUPAC2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
SMILESO=C([O-])c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C30H21NO2/c32-30(33)26-18-10-11-19-27(26)31-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(31)24-16-8-3-9-17-24/h1-21H
InChIKeyBXFPIDKBHIVJQJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.33
Rot. Bonds5

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

2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate (PubChem CID 5122260) has the molecular formula C30H21NO2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
PubChem CID5122260
Molecular FormulaC30H21NO2
Molecular Weight427.50 g/mol
Exact Mass427.16
IUPAC Name2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
SMILESO=C([O-])c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C30H21NO2/c32-30(33)26-18-10-11-19-27(26)31-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(31)24-16-8-3-9-17-24/h1-21H
InChIKeyBXFPIDKBHIVJQJ-UHFFFAOYSA-N
XLogP5.33
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
The IUPAC name of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate (CID 5122260) is 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate is O=C([O-])c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
The InChIKey is BXFPIDKBHIVJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO2/c32-30(33)26-18-10-11-19-27(26)31-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(31)24-16-8-3-9-17-24/h1-21H.
What are the key properties of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate has a molecular weight of 427.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate is sourced from PubChem (CID 5122260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).