1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

C54H42N4O4S2 — CID 140534104

IUPAC1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2cccs2)c(-c2ccc3cc(-c4nc5c(-c6ccc7ncccc7c6)c(C(=O)O)c(-c6cc(OC)ccc6-c6cccs6)cc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C54H42N4O4S2/c1-61-37-17-19-39(48-12-7-25-63-48)41(29-37)43-31-47-52(50(51(43)54(59)60)34-15-21-44-32(27-34)9-6-24-55-44)57-53(58(47)36-10-4-3-5-11-36)35-16-22-45-33(28-35)14-23-46(56-45)42-30-38(62-2)18-20-40(42)49-13-8-26-64-49/h6-9,12-31,36H,3-5,10-11H2,1-2H3,(H,59,60)
InChIKeyYNQOXSFEJWHSBL-UHFFFAOYSA-N
MW875.09 g/mol
LogP14.48
Rot. Bonds10

About 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (PubChem CID 140534104) has the molecular formula C54H42N4O4S2 and a molecular weight of 875.09 g/mol. Its IUPAC name is 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
PubChem CID140534104
Molecular FormulaC54H42N4O4S2
Molecular Weight875.09 g/mol
Exact Mass874.26
IUPAC Name1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2cccs2)c(-c2ccc3cc(-c4nc5c(-c6ccc7ncccc7c6)c(C(=O)O)c(-c6cc(OC)ccc6-c6cccs6)cc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C54H42N4O4S2/c1-61-37-17-19-39(48-12-7-25-63-48)41(29-37)43-31-47-52(50(51(43)54(59)60)34-15-21-44-32(27-34)9-6-24-55-44)57-53(58(47)36-10-4-3-5-11-36)35-16-22-45-33(28-35)14-23-46(56-45)42-30-38(62-2)18-20-40(42)49-13-8-26-64-49/h6-9,12-31,36H,3-5,10-11H2,1-2H3,(H,59,60)
InChIKeyYNQOXSFEJWHSBL-UHFFFAOYSA-N
XLogP14.48
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.09
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-Cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276056
1-Cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxy-phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276074
1-Cyclohexyl-2-[2-[2-(2-fluorophenyl)-5-methoxy-phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276132
1-Cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxy-phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276146
2-[2-[2-(4-Cyanophenyl)-5-methoxy-phenyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5275991
1-Cyclohexyl-2-[2-[5-methoxy-2-(m-tolyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275993
2-[2-[2-(4-Carbamoylphenyl)-5-methoxy-phenyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276006
2-[2-[2-[4-(Aminomethyl)phenyl]-5-methoxy-phenyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276007
1-Cyclohexyl-2-[2-[2-(4-dimethylaminophenyl)-5-methoxy-phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276023
1-Cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276039
1-Cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276040
2-[2-[2-(4-Carboxyphenyl)-5-methoxy-phenyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276041

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (CID 140534104) is 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is COc1ccc(-c2cccs2)c(-c2ccc3cc(-c4nc5c(-c6ccc7ncccc7c6)c(C(=O)O)c(-c6cc(OC)ccc6-c6cccs6)cc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The InChIKey is YNQOXSFEJWHSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4O4S2/c1-61-37-17-19-39(48-12-7-25-63-48)41(29-37)43-31-47-52(50(51(43)54(59)60)34-15-21-44-32(27-34)9-6-24-55-44)57-53(58(47)36-10-4-3-5-11-36)35-16-22-45-33(28-35)14-23-46(56-45)42-30-38(62-2)18-20-40(42)49-13-8-26-64-49/h6-9,12-31,36H,3-5,10-11H2,1-2H3,(H,59,60).
What are the key properties of 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid has a molecular weight of 875.09 g/mol, XLogP of 14.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 140534104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).