[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone

C33H26NO2+ — CID 59946813

IUPAC[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Cc1ccc(C[n+]2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H26NO2/c35-32(27-11-3-1-4-12-27)30-16-8-7-15-29(30)23-25-18-20-26(21-19-25)24-34-22-10-9-17-31(34)33(36)28-13-5-2-6-14-28/h1-22H,23-24H2/q+1
InChIKeyHKJOOHCAXNWWPV-UHFFFAOYSA-N
MW468.58 g/mol
LogP6.08
Rot. Bonds8

About [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone

[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone (PubChem CID 59946813) has the molecular formula C33H26NO2+ and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone
PubChem CID59946813
Molecular FormulaC33H26NO2+
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC Name[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Cc1ccc(C[n+]2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H26NO2/c35-32(27-11-3-1-4-12-27)30-16-8-7-15-29(30)23-25-18-20-26(21-19-25)24-34-22-10-9-17-31(34)33(36)28-13-5-2-6-14-28/h1-22H,23-24H2/q+1
InChIKeyHKJOOHCAXNWWPV-UHFFFAOYSA-N
XLogP6.08
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
sodium;(2-ethylphenyl)-phenylmethanone;hydride
CID 175475173
2-(2-benzoylphenyl)acetyl chloride
CID 139777615
(2-benzylphenyl)-thiophen-3-ylmethanone
CID 125474100
[2,4-bis(bromomethyl)phenyl]-phenylmethanone
CID 171474668
fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
CID 139732433
cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate
CID 139731074
[2-(3-hydroxypropyl)phenyl]-phenylmethanone
CID 66892901
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone (CID 59946813) is [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Cc1ccc(C[n+]2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone?
The InChIKey is HKJOOHCAXNWWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26NO2/c35-32(27-11-3-1-4-12-27)30-16-8-7-15-29(30)23-25-18-20-26(21-19-25)24-34-22-10-9-17-31(34)33(36)28-13-5-2-6-14-28/h1-22H,23-24H2/q+1.
What are the key properties of [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone?
[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone has a molecular weight of 468.58 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 59946813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).