2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole

C29H23N4+ — CID 163592721

IUPAC2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole
SMILESc1ccc(C[n+]2cn(-c3nc4ccccc4[nH]3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H23N4/c1-4-12-22(13-5-1)20-32-21-33(29-30-25-18-10-11-19-26(25)31-29)28(24-16-8-3-9-17-24)27(32)23-14-6-2-7-15-23/h1-19,21H,20H2,(H,30,31)/q+1
InChIKeyGQVKGVHTOCKJFZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.02
Rot. Bonds5

About 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole

2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole (PubChem CID 163592721) has the molecular formula C29H23N4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole
PubChem CID163592721
Molecular FormulaC29H23N4+
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Name2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole
SMILESc1ccc(C[n+]2cn(-c3nc4ccccc4[nH]3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H23N4/c1-4-12-22(13-5-1)20-32-21-33(29-30-25-18-10-11-19-26(25)31-29)28(24-16-8-3-9-17-24)27(32)23-14-6-2-7-15-23/h1-19,21H,20H2,(H,30,31)/q+1
InChIKeyGQVKGVHTOCKJFZ-UHFFFAOYSA-N
XLogP6.02
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium
CID 166514496
2-(3-phenylpyrazol-1-yl)-1H-benzimidazole
CID 66014145
2-(2-benzyl-5-phenyltriazol-4-yl)-1H-benzimidazole
CID 139193786
N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine
CID 172879399
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-pyrazol-1-yl-1H-benzimidazole
CID 639420
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
CID 23474386

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole?
The IUPAC name of 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole (CID 163592721) is 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole is c1ccc(C[n+]2cn(-c3nc4ccccc4[nH]3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole?
The InChIKey is GQVKGVHTOCKJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N4/c1-4-12-22(13-5-1)20-32-21-33(29-30-25-18-10-11-19-26(25)31-29)28(24-16-8-3-9-17-24)27(32)23-14-6-2-7-15-23/h1-19,21H,20H2,(H,30,31)/q+1.
What are the key properties of 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole?
2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole has a molecular weight of 427.53 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole is sourced from PubChem (CID 163592721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).