2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C35H28BrN3O2 — CID 5276044

IUPAC2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)c(-c4ccccc4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C35H28BrN3O2/c36-29-14-8-7-13-27(29)33-28(22-9-3-1-4-10-22)20-25-19-23(15-17-30(25)37-33)34-38-31-21-24(35(40)41)16-18-32(31)39(34)26-11-5-2-6-12-26/h1,3-4,7-10,13-21,26H,2,5-6,11-12H2,(H,40,41)
InChIKeyRTTRNHBHMSPUBM-UHFFFAOYSA-N
MW602.53 g/mol
LogP9.55
Rot. Bonds5

About 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276044) has the molecular formula C35H28BrN3O2 and a molecular weight of 602.53 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276044
Molecular FormulaC35H28BrN3O2
Molecular Weight602.53 g/mol
Exact Mass601.14
IUPAC Name2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)c(-c4ccccc4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C35H28BrN3O2/c36-29-14-8-7-13-27(29)33-28(22-9-3-1-4-10-22)20-25-19-23(15-17-30(25)37-33)34-38-31-21-24(35(40)41)16-18-32(31)39(34)26-11-5-2-6-12-26/h1,3-4,7-10,13-21,26H,2,5-6,11-12H2,(H,40,41)
InChIKeyRTTRNHBHMSPUBM-UHFFFAOYSA-N
XLogP9.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276044) is 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)c(-c4ccccc4)cc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is RTTRNHBHMSPUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrN3O2/c36-29-14-8-7-13-27(29)33-28(22-9-3-1-4-10-22)20-25-19-23(15-17-30(25)37-33)34-38-31-21-24(35(40)41)16-18-32(31)39(34)26-11-5-2-6-12-26/h1,3-4,7-10,13-21,26H,2,5-6,11-12H2,(H,40,41).
What are the key properties of 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 602.53 g/mol, XLogP of 9.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-3-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).