2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium

C23H16BrN4+ — CID 2314593

IUPAC2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium
SMILESBrc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1
InChIInChI=1S/C23H16BrN4/c24-18-13-11-17(12-14-18)23-27(21-9-3-5-15-25-21)19-7-1-2-8-20(19)28(23)22-10-4-6-16-26-22/h1-16H/q+1
InChIKeyAWCOVZQPOZIBTC-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.13
Rot. Bonds3

About 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium

2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium (PubChem CID 2314593) has the molecular formula C23H16BrN4+ and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium
PubChem CID2314593
Molecular FormulaC23H16BrN4+
Molecular Weight428.31 g/mol
Exact Mass427.06
IUPAC Name2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium
SMILESBrc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1
InChIInChI=1S/C23H16BrN4/c24-18-13-11-17(12-14-18)23-27(21-9-3-5-15-25-21)19-7-1-2-8-20(19)28(23)22-10-4-6-16-26-22/h1-16H/q+1
InChIKeyAWCOVZQPOZIBTC-UHFFFAOYSA-N
XLogP5.13
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium?
The IUPAC name of 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium (CID 2314593) is 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium.
What is the SMILES notation for 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium?
The canonical SMILES for 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium is Brc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium?
The InChIKey is AWCOVZQPOZIBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN4/c24-18-13-11-17(12-14-18)23-27(21-9-3-5-15-25-21)19-7-1-2-8-20(19)28(23)22-10-4-6-16-26-22/h1-16H/q+1.
What are the key properties of 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium?
2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium has a molecular weight of 428.31 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium is sourced from PubChem (CID 2314593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).