2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate

C29H19Cl2NO — CID 135121618

IUPAC2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1cc(Cl)c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl
InChIInChI=1S/C29H19Cl2NO/c30-24-19-29(33)25(31)18-28(24)32-26(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-27(32)22-14-8-3-9-15-22/h1-19H
InChIKeyPEDJJAYQSNQGIF-UHFFFAOYSA-N
MW468.38 g/mol
LogP7.34
Rot. Bonds4

About 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate

2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (PubChem CID 135121618) has the molecular formula C29H19Cl2NO and a molecular weight of 468.38 g/mol. Its IUPAC name is 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.

Molecular Properties

Compound Name2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
PubChem CID135121618
Molecular FormulaC29H19Cl2NO
Molecular Weight468.38 g/mol
Exact Mass467.08
IUPAC Name2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1cc(Cl)c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl
InChIInChI=1S/C29H19Cl2NO/c30-24-19-29(33)25(31)18-28(24)32-26(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-27(32)22-14-8-3-9-15-22/h1-19H
InChIKeyPEDJJAYQSNQGIF-UHFFFAOYSA-N
XLogP7.34
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 57.34
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-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
5-(2,4,6-triphenylpyridin-1-ium-1-yl)naphthalen-1-olate
CID 142748322
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
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
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The IUPAC name of 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (CID 135121618) is 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.
What is the SMILES notation for 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The canonical SMILES for 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is [O-]c1cc(Cl)c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The InChIKey is PEDJJAYQSNQGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2NO/c30-24-19-29(33)25(31)18-28(24)32-26(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-27(32)22-14-8-3-9-15-22/h1-19H.
What are the key properties of 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate has a molecular weight of 468.38 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is sourced from PubChem (CID 135121618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).