1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate

C30H24ClNO4 — CID 12627137

IUPAC1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate
SMILESCc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H24N.ClHO4/c1-23-13-11-12-20-28(23)31-29(25-16-7-3-8-17-25)21-27(24-14-5-2-6-15-24)22-30(31)26-18-9-4-10-19-26;2-1(3,4)5/h2-22H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeySUMRAQYXKDKZMG-UHFFFAOYSA-M
MW497.98 g/mol
LogP2.52
Rot. Bonds4

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

1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate (PubChem CID 12627137) has the molecular formula C30H24ClNO4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate
PubChem CID12627137
Molecular FormulaC30H24ClNO4
Molecular Weight497.98 g/mol
Exact Mass497.14
IUPAC Name1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate
SMILESCc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H24N.ClHO4/c1-23-13-11-12-20-28(23)31-29(25-16-7-3-8-17-25)21-27(24-14-5-2-6-15-24)22-30(31)26-18-9-4-10-19-26;2-1(3,4)5/h2-22H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeySUMRAQYXKDKZMG-UHFFFAOYSA-M
XLogP2.52
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate?
The IUPAC name of 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate (CID 12627137) is 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate.
What is the SMILES notation for 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate?
The canonical SMILES for 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate is Cc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate?
The InChIKey is SUMRAQYXKDKZMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N.ClHO4/c1-23-13-11-12-20-28(23)31-29(25-16-7-3-8-17-25)21-27(24-14-5-2-6-15-24)22-30(31)26-18-9-4-10-19-26;2-1(3,4)5/h2-22H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate?
1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate has a molecular weight of 497.98 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate is sourced from PubChem (CID 12627137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).