3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide

C21H16IN3 — CID 122422837

IUPAC3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide
SMILESC[n+]1cn(-c2cccc(-c3ccccc3)c2)c2cccc(C#N)c21.[I-]
InChIInChI=1S/C21H16N3.HI/c1-23-15-24(20-12-6-10-18(14-22)21(20)23)19-11-5-9-17(13-19)16-7-3-2-4-8-16;/h2-13,15H,1H3;1H/q+1;/p-1
InChIKeyLCJOYGRCVGUZJB-UHFFFAOYSA-M
MW437.28 g/mol
LogP1.00
Rot. Bonds2

About 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide

3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide (PubChem CID 122422837) has the molecular formula C21H16IN3 and a molecular weight of 437.28 g/mol. Its IUPAC name is 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide.

Molecular Properties

Compound Name3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide
PubChem CID122422837
Molecular FormulaC21H16IN3
Molecular Weight437.28 g/mol
Exact Mass437.04
IUPAC Name3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide
SMILESC[n+]1cn(-c2cccc(-c3ccccc3)c2)c2cccc(C#N)c21.[I-]
InChIInChI=1S/C21H16N3.HI/c1-23-15-24(20-12-6-10-18(14-22)21(20)23)19-11-5-9-17(13-19)16-7-3-2-4-8-16;/h2-13,15H,1H3;1H/q+1;/p-1
InChIKeyLCJOYGRCVGUZJB-UHFFFAOYSA-M
XLogP1.00
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide?
The IUPAC name of 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide (CID 122422837) is 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide.
What is the SMILES notation for 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide?
The canonical SMILES for 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide is C[n+]1cn(-c2cccc(-c3ccccc3)c2)c2cccc(C#N)c21.[I-].
What is the InChIKey of 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide?
The InChIKey is LCJOYGRCVGUZJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N3.HI/c1-23-15-24(20-12-6-10-18(14-22)21(20)23)19-11-5-9-17(13-19)16-7-3-2-4-8-16;/h2-13,15H,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide?
3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide has a molecular weight of 437.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide is sourced from PubChem (CID 122422837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).