2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C36H32N4O2 — CID 5276012

IUPAC2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C36H32N4O2/c1-22-8-12-24(13-9-22)33-34(25-14-10-23(2)11-15-25)38-30-20-26(16-18-29(30)37-33)35-39-31-21-27(36(41)42)17-19-32(31)40(35)28-6-4-3-5-7-28/h8-21,28H,3-7H2,1-2H3,(H,41,42)
InChIKeyORUNKUHOZMXQOA-UHFFFAOYSA-N
MW552.68 g/mol
LogP8.80
Rot. Bonds5

About 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276012) has the molecular formula C36H32N4O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276012
Molecular FormulaC36H32N4O2
Molecular Weight552.68 g/mol
Exact Mass552.25
IUPAC Name2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C36H32N4O2/c1-22-8-12-24(13-9-22)33-34(25-14-10-23(2)11-15-25)38-30-20-26(16-18-29(30)37-33)35-39-31-21-27(36(41)42)17-19-32(31)40(35)28-6-4-3-5-7-28/h8-21,28H,3-7H2,1-2H3,(H,41,42)
InChIKeyORUNKUHOZMXQOA-UHFFFAOYSA-N
XLogP8.80
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276012) is 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ORUNKUHOZMXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2/c1-22-8-12-24(13-9-22)33-34(25-14-10-23(2)11-15-25)38-30-20-26(16-18-29(30)37-33)35-39-31-21-27(36(41)42)17-19-32(31)40(35)28-6-4-3-5-7-28/h8-21,28H,3-7H2,1-2H3,(H,41,42).
What are the key properties of 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 552.68 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).