3-(4-phenylphenyl)-1H-imidazol-3-ium

C15H13N2+ — CID 139140344

IUPAC3-(4-phenylphenyl)-1H-imidazol-3-ium
SMILESc1ccc(-c2ccc(-[n+]3cc[nH]c3)cc2)cc1
InChIInChI=1S/C15H12N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)17-11-10-16-12-17/h1-12H/p+1
InChIKeyFFRBVGATVOCVAZ-UHFFFAOYSA-O
MW221.28 g/mol
LogP2.96
Rot. Bonds2

About 3-(4-phenylphenyl)-1H-imidazol-3-ium

3-(4-phenylphenyl)-1H-imidazol-3-ium (PubChem CID 139140344) has the molecular formula C15H13N2+ and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1H-imidazol-3-ium
PubChem CID139140344
Molecular FormulaC15H13N2+
Molecular Weight221.28 g/mol
Exact Mass221.11
IUPAC Name3-(4-phenylphenyl)-1H-imidazol-3-ium
SMILESc1ccc(-c2ccc(-[n+]3cc[nH]c3)cc2)cc1
InChIInChI=1S/C15H12N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)17-11-10-16-12-17/h1-12H/p+1
InChIKeyFFRBVGATVOCVAZ-UHFFFAOYSA-O
XLogP2.96
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 3-(4-phenylphenyl)-1H-imidazol-3-ium?
The IUPAC name of 3-(4-phenylphenyl)-1H-imidazol-3-ium (CID 139140344) is 3-(4-phenylphenyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(4-phenylphenyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(4-phenylphenyl)-1H-imidazol-3-ium is c1ccc(-c2ccc(-[n+]3cc[nH]c3)cc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-1H-imidazol-3-ium?
The InChIKey is FFRBVGATVOCVAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)17-11-10-16-12-17/h1-12H/p+1.
What are the key properties of 3-(4-phenylphenyl)-1H-imidazol-3-ium?
3-(4-phenylphenyl)-1H-imidazol-3-ium has a molecular weight of 221.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-1H-imidazol-3-ium is sourced from PubChem (CID 139140344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).