methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate

C71H76N8O4S — CID 159639763

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCCCCc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CCCC.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccs4)n(CCC(c4ccccc4)c4ccccc4)c13)n2CCC1=CCCCC1
InChIInChI=1S/C43H40N4O2S.C28H36N4O2/c1-49-43(48)33-22-23-38-37(29-33)45-41(46(38)26-24-30-13-5-2-6-14-30)35-19-11-20-36-40(35)47(42(44-36)39-21-12-28-50-39)27-25-34(31-15-7-3-8-16-31)32-17-9-4-10-18-32;1-6-8-13-25-29-22-12-10-11-21(26(22)31(25)16-9-7-2)27-30-23-17-20(28(33)34-5)14-15-24(23)32(27)18-19(3)4/h3-4,7-13,15-23,28-29,34H,2,5-6,14,24-27H2,1H3;10-12,14-15,17,19H,6-9,13,16,18H2,1-5H3
InChIKeyMQEWENMNDITRHX-UHFFFAOYSA-N
MW1137.51 g/mol
LogP17.32
Rot. Bonds21

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate (PubChem CID 159639763) has the molecular formula C71H76N8O4S and a molecular weight of 1137.51 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate
PubChem CID159639763
Molecular FormulaC71H76N8O4S
Molecular Weight1137.51 g/mol
Exact Mass1136.57
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCCCCc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CCCC.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccs4)n(CCC(c4ccccc4)c4ccccc4)c13)n2CCC1=CCCCC1
InChIInChI=1S/C43H40N4O2S.C28H36N4O2/c1-49-43(48)33-22-23-38-37(29-33)45-41(46(38)26-24-30-13-5-2-6-14-30)35-19-11-20-36-40(35)47(42(44-36)39-21-12-28-50-39)27-25-34(31-15-7-3-8-16-31)32-17-9-4-10-18-32;1-6-8-13-25-29-22-12-10-11-21(26(22)31(25)16-9-7-2)27-30-23-17-20(28(33)34-5)14-15-24(23)32(27)18-19(3)4/h3-4,7-13,15-23,28-29,34H,2,5-6,14,24-27H2,1H3;10-12,14-15,17,19H,6-9,13,16,18H2,1-5H3
InChIKeyMQEWENMNDITRHX-UHFFFAOYSA-N
XLogP17.32
TPSA123.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.51
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

US10179123, Example 2-15
CID 124187965
Methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate
CID 58217299
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577533
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate;bis(methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate);2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 157922807
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339
methyl 1-butyl-2-[1-(3-methylbut-2-enyl)-2-oxo-3-(2-phenylethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-propan-2-yl-2-sulfanylidene-1H-benzimidazol-4-yl)benzimidazole-5-carboxylate;methyl 1-cyclopentyl-2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161771122
1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;2-[(1S,3R)-3-[5-(hydroxymethyl)-2-pyridin-2-ylbenzimidazol-1-yl]cyclohexyl]-1-thiophen-2-ylethanone;methyl 1-[(1R,3S)-3-(2-oxo-2-thiophen-2-ylethyl)cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(4-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-phenacylcyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
CID 167669576
US12384801, Example 9
CID 155577559
Methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293331
Methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139050211
Methyl 2-(2-amino-5-ethylthiophen-3-yl)-1-propylbenzimidazole-5-carboxylate
CID 168340685
Methyl 2-[1-cyclopentyl-2-(4-methylsulfanylphenyl)benzimidazol-5-yl]-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate
CID 12123734

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate (CID 159639763) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate is CCCCc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CCCC.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccs4)n(CCC(c4ccccc4)c4ccccc4)c13)n2CCC1=CCCCC1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The InChIKey is MQEWENMNDITRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O2S.C28H36N4O2/c1-49-43(48)33-22-23-38-37(29-33)45-41(46(38)26-24-30-13-5-2-6-14-30)35-19-11-20-36-40(35)47(42(44-36)39-21-12-28-50-39)27-25-34(31-15-7-3-8-16-31)32-17-9-4-10-18-32;1-6-8-13-25-29-22-12-10-11-21(26(22)31(25)16-9-7-2)27-30-23-17-20(28(33)34-5)14-15-24(23)32(27)18-19(3)4/h3-4,7-13,15-23,28-29,34H,2,5-6,14,24-27H2,1H3;10-12,14-15,17,19H,6-9,13,16,18H2,1-5H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate has a molecular weight of 1137.51 g/mol, XLogP of 17.32, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diphenylpropyl)-2-thiophen-2-ylbenzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 159639763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).