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

C29H22ClNO5 — CID 12627145

IUPAC4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
SMILESOc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H21NO.ClHO4/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;2-1(3,4)5/h1-21H;(H,2,3,4,5)
InChIKeyUZFNRZYCNKATLS-UHFFFAOYSA-N
MW499.95 g/mol
LogP1.91
Rot. Bonds4

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

4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate (PubChem CID 12627145) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate.

Molecular Properties

Compound Name4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
PubChem CID12627145
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
SMILESOc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H21NO.ClHO4/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;2-1(3,4)5/h1-21H;(H,2,3,4,5)
InChIKeyUZFNRZYCNKATLS-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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
The IUPAC name of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate (CID 12627145) is 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate.
What is the SMILES notation for 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
The canonical SMILES for 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate is Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
The InChIKey is UZFNRZYCNKATLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO.ClHO4/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;2-1(3,4)5/h1-21H;(H,2,3,4,5).
What are the key properties of 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate?
4-(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 4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate is sourced from PubChem (CID 12627145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).