3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate

C29H22ClNO5 — CID 12647559

IUPAC3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
SMILESOc1cccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H21NO.ClHO4/c31-27-18-10-17-26(21-27)30-28(23-13-6-2-7-14-23)19-25(22-11-4-1-5-12-22)20-29(30)24-15-8-3-9-16-24;2-1(3,4)5/h1-21H;(H,2,3,4,5)
InChIKeyDBBXWTCKDMQAQH-UHFFFAOYSA-N
MW499.95 g/mol
LogP1.91
Rot. Bonds4

About 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate

3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate (PubChem CID 12647559) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate.

Molecular Properties

Compound Name3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
PubChem CID12647559
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
SMILESOc1cccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H21NO.ClHO4/c31-27-18-10-17-26(21-27)30-28(23-13-6-2-7-14-23)19-25(22-11-4-1-5-12-22)20-29(30)24-15-8-3-9-16-24;2-1(3,4)5/h1-21H;(H,2,3,4,5)
InChIKeyDBBXWTCKDMQAQH-UHFFFAOYSA-N
XLogP1.91
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
CID 156757102
4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
CID 135404283
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
octalen-2-ol
CID 174999308
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
(3-hydroxyphenyl)-triphenylphosphanium perchlorate
CID 86077252

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
The IUPAC name of 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate (CID 12647559) is 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate.
What is the SMILES notation for 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
The canonical SMILES for 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate is Oc1cccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
The InChIKey is DBBXWTCKDMQAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO.ClHO4/c31-27-18-10-17-26(21-27)30-28(23-13-6-2-7-14-23)19-25(22-11-4-1-5-12-22)20-29(30)24-15-8-3-9-16-24;2-1(3,4)5/h1-21H;(H,2,3,4,5).
What are the key properties of 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate has a molecular weight of 499.95 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate is sourced from PubChem (CID 12647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).