1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole

C31H23N4O2+ — CID 4207420

IUPAC1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
SMILESCn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C31H23N4O2/c1-33-28-18-17-26(35(36)37)21-27(28)32-31(33)34-29(23-13-7-3-8-14-23)19-25(22-11-5-2-6-12-22)20-30(34)24-15-9-4-10-16-24/h2-21H,1H3/q+1
InChIKeyYUTLZLVJYMHYQO-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.76
Rot. Bonds5

About 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole

1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole (PubChem CID 4207420) has the molecular formula C31H23N4O2+ and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole.

Molecular Properties

Compound Name1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
PubChem CID4207420
Molecular FormulaC31H23N4O2+
Molecular Weight483.55 g/mol
Exact Mass483.18
IUPAC Name1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
SMILESCn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C31H23N4O2/c1-33-28-18-17-26(35(36)37)21-27(28)32-31(33)34-29(23-13-7-3-8-14-23)19-25(22-11-5-2-6-12-22)20-30(34)24-15-9-4-10-16-24/h2-21H,1H3/q+1
InChIKeyYUTLZLVJYMHYQO-UHFFFAOYSA-N
XLogP6.76
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
CID 3076323
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
6-methyl-2-(1-methyl-5-nitrobenzimidazol-2-yl)-4-phenylquinoline
CID 10363212
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
2-nitro-7-phenylanthracene
CID 54232737
2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione
CID 177382440
3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile
CID 158928546
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole
CID 7909495
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
The IUPAC name of 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole (CID 4207420) is 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole.
What is the SMILES notation for 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
The canonical SMILES for 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole is Cn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
The InChIKey is YUTLZLVJYMHYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N4O2/c1-33-28-18-17-26(35(36)37)21-27(28)32-31(33)34-29(23-13-7-3-8-14-23)19-25(22-11-5-2-6-12-22)20-30(34)24-15-9-4-10-16-24/h2-21H,1H3/q+1.
What are the key properties of 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole has a molecular weight of 483.55 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole is sourced from PubChem (CID 4207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).