4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate

C29H23ClN2O4 — CID 12627150

IUPAC4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
SMILESCc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccn3)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H23N2.ClHO4/c1-22-15-17-23(18-16-22)26-20-27(24-10-4-2-5-11-24)31(29-14-8-9-19-30-29)28(21-26)25-12-6-3-7-13-25;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDCZBYCMWBSSEGG-UHFFFAOYSA-M
MW498.97 g/mol
LogP1.91
Rot. Bonds4

About 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate

4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate (PubChem CID 12627150) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
PubChem CID12627150
Molecular FormulaC29H23ClN2O4
Molecular Weight498.97 g/mol
Exact Mass498.13
IUPAC Name4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
SMILESCc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccn3)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H23N2.ClHO4/c1-22-15-17-23(18-16-22)26-20-27(24-10-4-2-5-11-24)31(29-14-8-9-19-30-29)28(21-26)25-12-6-3-7-13-25;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDCZBYCMWBSSEGG-UHFFFAOYSA-M
XLogP1.91
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2,4,6-trimethyl-1-pyridin-2-ylpyridin-1-ium
CID 3782184
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
2,4-diphenyl-1-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 4267923
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1,2,4-triphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016817
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
CID 54607926
2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate
CID 44888108

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate?
The IUPAC name of 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate (CID 12627150) is 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate.
What is the SMILES notation for 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate?
The canonical SMILES for 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate is Cc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccn3)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate?
The InChIKey is DCZBYCMWBSSEGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23N2.ClHO4/c1-22-15-17-23(18-16-22)26-20-27(24-10-4-2-5-11-24)31(29-14-8-9-19-30-29)28(21-26)25-12-6-3-7-13-25;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate?
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate has a molecular weight of 498.97 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate is sourced from PubChem (CID 12627150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).