1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C36H31N3O2 — CID 5276003

IUPAC1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc2ccc(-c3ccccc3-c3ccccc3)nc12
InChIInChI=1S/C36H31N3O2/c1-23-20-27(35-38-32-22-26(36(40)41)17-19-33(32)39(35)28-12-6-3-7-13-28)21-25-16-18-31(37-34(23)25)30-15-9-8-14-29(30)24-10-4-2-5-11-24/h2,4-5,8-11,14-22,28H,3,6-7,12-13H2,1H3,(H,40,41)
InChIKeyYFKCXHWQANEVLA-UHFFFAOYSA-N
MW537.66 g/mol
LogP9.10
Rot. Bonds5

About 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276003) has the molecular formula C36H31N3O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276003
Molecular FormulaC36H31N3O2
Molecular Weight537.66 g/mol
Exact Mass537.24
IUPAC Name1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc2ccc(-c3ccccc3-c3ccccc3)nc12
InChIInChI=1S/C36H31N3O2/c1-23-20-27(35-38-32-22-26(36(40)41)17-19-33(32)39(35)28-12-6-3-7-13-28)21-25-16-18-31(37-34(23)25)30-15-9-8-14-29(30)24-10-4-2-5-11-24/h2,4-5,8-11,14-22,28H,3,6-7,12-13H2,1H3,(H,40,41)
InChIKeyYFKCXHWQANEVLA-UHFFFAOYSA-N
XLogP9.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276003) is 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is Cc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc2ccc(-c3ccccc3-c3ccccc3)nc12.
What is the InChIKey of 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is YFKCXHWQANEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2/c1-23-20-27(35-38-32-22-26(36(40)41)17-19-33(32)39(35)28-12-6-3-7-13-28)21-25-16-18-31(37-34(23)25)30-15-9-8-14-29(30)24-10-4-2-5-11-24/h2,4-5,8-11,14-22,28H,3,6-7,12-13H2,1H3,(H,40,41).
What are the key properties of 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 9.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).