3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

C39H42N4O2 — CID 67722243

IUPAC3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCCCn1c(-c2ccc3nc(CCCC)n(-c4ccc(-c5ccccc5)c(C(=O)O)c4C)c3c2)nc2cc(C)ccc21
InChIInChI=1S/C39H42N4O2/c1-5-7-9-13-23-42-34-21-17-26(3)24-32(34)41-38(42)29-18-20-31-35(25-29)43(36(40-31)16-8-6-2)33-22-19-30(28-14-11-10-12-15-28)37(27(33)4)39(44)45/h10-12,14-15,17-22,24-25H,5-9,13,16,23H2,1-4H3,(H,44,45)
InChIKeyIKWPKPKGXBBXGE-UHFFFAOYSA-N
MW598.79 g/mol
LogP9.95
Rot. Bonds12

About 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (PubChem CID 67722243) has the molecular formula C39H42N4O2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.

Molecular Properties

Compound Name3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
PubChem CID67722243
Molecular FormulaC39H42N4O2
Molecular Weight598.79 g/mol
Exact Mass598.33
IUPAC Name3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCCCn1c(-c2ccc3nc(CCCC)n(-c4ccc(-c5ccccc5)c(C(=O)O)c4C)c3c2)nc2cc(C)ccc21
InChIInChI=1S/C39H42N4O2/c1-5-7-9-13-23-42-34-21-17-26(3)24-32(34)41-38(42)29-18-20-31-35(25-29)43(36(40-31)16-8-6-2)33-22-19-30(28-14-11-10-12-15-28)37(27(33)4)39(44)45/h10-12,14-15,17-22,24-25H,5-9,13,16,23H2,1-4H3,(H,44,45)
InChIKeyIKWPKPKGXBBXGE-UHFFFAOYSA-N
XLogP9.95
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722912
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722643
3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722199
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451
(1-hexyl-5-methylbenzimidazol-2-yl)methanol
CID 82333270
1-hexyl-5-methoxy-2-(4-phenylphenyl)benzimidazole
CID 134083855
3-(1-butyl-5-methylbenzimidazol-2-yl)aniline
CID 82333006
2-(5-methyl-1-pentylbenzimidazol-2-yl)ethanethiol
CID 82333345
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The IUPAC name of 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (CID 67722243) is 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.
What is the SMILES notation for 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The canonical SMILES for 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is CCCCCCn1c(-c2ccc3nc(CCCC)n(-c4ccc(-c5ccccc5)c(C(=O)O)c4C)c3c2)nc2cc(C)ccc21.
What is the InChIKey of 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The InChIKey is IKWPKPKGXBBXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O2/c1-5-7-9-13-23-42-34-21-17-26(3)24-32(34)41-38(42)29-18-20-31-35(25-29)43(36(40-31)16-8-6-2)33-22-19-30(28-14-11-10-12-15-28)37(27(33)4)39(44)45/h10-12,14-15,17-22,24-25H,5-9,13,16,23H2,1-4H3,(H,44,45).
What are the key properties of 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid has a molecular weight of 598.79 g/mol, XLogP of 9.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is sourced from PubChem (CID 67722243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).