2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate

C29H20ClNO — CID 142748320

IUPAC2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl
InChIInChI=1S/C29H20ClNO/c30-26-20-25(16-17-29(26)32)31-27(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-28(31)23-14-8-3-9-15-23/h1-20H
InChIKeyQJDYYVCADCHYBS-UHFFFAOYSA-N
MW433.94 g/mol
LogP6.69
Rot. Bonds4

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

2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (PubChem CID 142748320) has the molecular formula C29H20ClNO and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.

Molecular Properties

Compound Name2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
PubChem CID142748320
Molecular FormulaC29H20ClNO
Molecular Weight433.94 g/mol
Exact Mass433.12
IUPAC Name2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl
InChIInChI=1S/C29H20ClNO/c30-26-20-25(16-17-29(26)32)31-27(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-28(31)23-14-8-3-9-15-23/h1-20H
InChIKeyQJDYYVCADCHYBS-UHFFFAOYSA-N
XLogP6.69
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 135121618
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
CID 156757102
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
5-(2,4,6-triphenylpyridin-1-ium-1-yl)naphthalen-1-olate
CID 142748322
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium
CID 3723114
4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate
CID 11734364

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The IUPAC name of 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (CID 142748320) is 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.
What is the SMILES notation for 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The canonical SMILES for 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is [O-]c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The InChIKey is QJDYYVCADCHYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClNO/c30-26-20-25(16-17-29(26)32)31-27(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-28(31)23-14-8-3-9-15-23/h1-20H.
What are the key properties of 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate has a molecular weight of 433.94 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is sourced from PubChem (CID 142748320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).