1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

C54H42N4O2S2 — CID 140534244

IUPAC1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESCc1cc(-c2ccc3cc(-c4nc5c(-c6ccc7ncccc7c6)c(C(=O)O)c(-c6cc(C)sc6-c6ccccc6)cc5n4C4CCCCC4)ccc3n2)c(-c2ccccc2)s1
InChIInChI=1S/C54H42N4O2S2/c1-32-27-42(51(61-32)34-13-6-3-7-14-34)41-31-47-50(48(49(41)54(59)60)38-21-23-44-36(29-38)17-12-26-55-44)57-53(58(47)40-18-10-5-11-19-40)39-22-24-45-37(30-39)20-25-46(56-45)43-28-33(2)62-52(43)35-15-8-4-9-16-35/h3-4,6-9,12-17,20-31,40H,5,10-11,18-19H2,1-2H3,(H,59,60)
InChIKeyVPKURRTWZWFTPD-UHFFFAOYSA-N
MW843.09 g/mol
LogP15.08
Rot. Bonds8

About 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (PubChem CID 140534244) has the molecular formula C54H42N4O2S2 and a molecular weight of 843.09 g/mol. Its IUPAC name is 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
PubChem CID140534244
Molecular FormulaC54H42N4O2S2
Molecular Weight843.09 g/mol
Exact Mass842.27
IUPAC Name1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESCc1cc(-c2ccc3cc(-c4nc5c(-c6ccc7ncccc7c6)c(C(=O)O)c(-c6cc(C)sc6-c6ccccc6)cc5n4C4CCCCC4)ccc3n2)c(-c2ccccc2)s1
InChIInChI=1S/C54H42N4O2S2/c1-32-27-42(51(61-32)34-13-6-3-7-14-34)41-31-47-50(48(49(41)54(59)60)38-21-23-44-36(29-38)17-12-26-55-44)57-53(58(47)40-18-10-5-11-19-40)39-22-24-45-37(30-39)20-25-46(56-45)43-28-33(2)62-52(43)35-15-8-4-9-16-35/h3-4,6-9,12-17,20-31,40H,5,10-11,18-19H2,1-2H3,(H,59,60)
InChIKeyVPKURRTWZWFTPD-UHFFFAOYSA-N
XLogP15.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
1-Cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276011
1-Cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276136
1-Cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid
CID 5275972
1-Cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid
CID 5275974
1-Cyclohexyl-2-(3-phenyl-6-quinolyl)benzimidazole-5-carboxylic acid
CID 5275975
1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid
CID 5275977
1-Cyclohexyl-2-[2-(3-pyridyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275981
1-Cyclohexyl-2-[2-(1-naphthyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275983
1-Cyclohexyl-2-[2-[2-(4-pyridyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275995
1-Cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275996
1-Cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276003

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (CID 140534244) is 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is Cc1cc(-c2ccc3cc(-c4nc5c(-c6ccc7ncccc7c6)c(C(=O)O)c(-c6cc(C)sc6-c6ccccc6)cc5n4C4CCCCC4)ccc3n2)c(-c2ccccc2)s1.
What is the InChIKey of 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The InChIKey is VPKURRTWZWFTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4O2S2/c1-32-27-42(51(61-32)34-13-6-3-7-14-34)41-31-47-50(48(49(41)54(59)60)38-21-23-44-36(29-38)17-12-26-55-44)57-53(58(47)40-18-10-5-11-19-40)39-22-24-45-37(30-39)20-25-46(56-45)43-28-33(2)62-52(43)35-15-8-4-9-16-35/h3-4,6-9,12-17,20-31,40H,5,10-11,18-19H2,1-2H3,(H,59,60).
What are the key properties of 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid has a molecular weight of 843.09 g/mol, XLogP of 15.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-(5-methyl-2-phenylthiophen-3-yl)-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 140534244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).