1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium

C29H21BrN+ — CID 4554826

IUPAC1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium
SMILESBrc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H21BrN/c30-26-16-18-27(19-17-26)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H/q+1
InChIKeyUWGFPAYMTGWPGY-UHFFFAOYSA-N
MW463.40 g/mol
LogP7.73
Rot. Bonds4

About 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium

1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium (PubChem CID 4554826) has the molecular formula C29H21BrN+ and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium
PubChem CID4554826
Molecular FormulaC29H21BrN+
Molecular Weight463.40 g/mol
Exact Mass462.09
IUPAC Name1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium
SMILESBrc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H21BrN/c30-26-16-18-27(19-17-26)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H/q+1
InChIKeyUWGFPAYMTGWPGY-UHFFFAOYSA-N
XLogP7.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium?
The IUPAC name of 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium (CID 4554826) is 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium.
What is the SMILES notation for 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium?
The canonical SMILES for 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium is Brc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium?
The InChIKey is UWGFPAYMTGWPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN/c30-26-16-18-27(19-17-26)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H/q+1.
What are the key properties of 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium?
1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium has a molecular weight of 463.40 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,4,6-triphenylpyridin-1-ium is sourced from PubChem (CID 4554826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).