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

C29H21NO — CID 3548104

IUPAC2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C29H21NO/c31-29-19-11-10-18-26(29)30-27(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-28(30)24-16-8-3-9-17-24/h1-21H
InChIKeyJYSNDNAJMZBPGU-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.04
Rot. Bonds4

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

2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (PubChem CID 3548104) has the molecular formula C29H21NO and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.

Molecular Properties

Compound Name2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
PubChem CID3548104
Molecular FormulaC29H21NO
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C29H21NO/c31-29-19-11-10-18-26(29)30-27(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-28(30)24-16-8-3-9-17-24/h1-21H
InChIKeyJYSNDNAJMZBPGU-UHFFFAOYSA-N
XLogP6.04
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.04
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

4-[2,6-Bis(4-hydroxyphenyl)-4-pyridinyl]phenol
CID 136236482
2,6-Bis(diphenylhydroxymethyl)piperidine
CID 94051
pyridinium, 1-(4-hydroxyphenyl)-2,4,6-triphenyl-, inner salt
CID 87214
1-(4-Hydroxyphenyl)-2,4,6-triphenylpyridinium perchlorate
CID 12627145
1-(1,5-Diphenyl-1H-pyrrol-2-ylmethyl)-4-(2-methoxy-phenyl)-piperazine
CID 14198554
1-(4-Methoxy-phenyl)-2,6-diphenyl-4-p-tolyl-pyridinium
CID 18528944
1-(4-Methoxyphenyl)-2,4,6-triphenylpyridinium perchlorate
CID 24892251
[4-(2,4,6-Triphenylpyridin-1-ium-1-yl)phenyl] sulfamate perchlorate
CID 60155124
3-[2,6-Bis(3-hydroxyphenyl)-4-pyridinyl]phenol
CID 118710766
4-[2-(4-Hydroxyphenyl)-6-phenyl-4-pyridinyl]phenol
CID 136126509
2-[6-(2-Hydroxyphenyl)-4-(3-hydroxyphenyl)-2-pyridinyl]phenol
CID 137100804
3-[6-(3-Hydroxyphenyl)-4-(4-hydroxyphenyl)-2-pyridinyl]phenol
CID 137100807

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The IUPAC name of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (CID 3548104) is 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.
What is the SMILES notation for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The canonical SMILES for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is [O-]c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The InChIKey is JYSNDNAJMZBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO/c31-29-19-11-10-18-26(29)30-27(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-28(30)24-16-8-3-9-17-24/h1-21H.
What are the key properties of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate has a molecular weight of 399.49 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is sourced from PubChem (CID 3548104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).