1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole

C84H74N12O5 — CID 164986941

IUPAC1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
SMILESCc1cccc(-c2nc3ccc(Oc4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1.Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)n(CCO)c5c4)cc3n2CCO)c1.Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)n(Cc6ccccc6)c5c4)cc3n2Cc2ccccc2)c1
InChIInChI=1S/C36H30N4O.C26H26N4O3.C22H18N4O/c1-25-10-9-15-29(20-25)36-38-33-19-17-31(22-35(33)40(36)24-28-13-7-4-8-14-28)41-30-16-18-32-34(21-30)39(26(2)37-32)23-27-11-5-3-6-12-27;1-17-4-3-5-19(14-17)26-28-23-9-7-21(16-25(23)30(26)11-13-32)33-20-6-8-22-24(15-20)29(10-12-31)18(2)27-22;1-13-4-3-5-15(10-13)22-25-19-9-7-17(12-21(19)26-22)27-16-6-8-18-20(11-16)24-14(2)23-18/h3-22H,23-24H2,1-2H3;3-9,14-16,31-32H,10-13H2,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyGHKLGHVHLQCMLV-UHFFFAOYSA-N
MW1331.59 g/mol
LogP18.52
Rot. Bonds17

About 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole

1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole (PubChem CID 164986941) has the molecular formula C84H74N12O5 and a molecular weight of 1331.59 g/mol. Its IUPAC name is 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole.

Molecular Properties

Compound Name1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
PubChem CID164986941
Molecular FormulaC84H74N12O5
Molecular Weight1331.59 g/mol
Exact Mass1330.59
IUPAC Name1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
SMILESCc1cccc(-c2nc3ccc(Oc4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1.Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)n(CCO)c5c4)cc3n2CCO)c1.Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)n(Cc6ccccc6)c5c4)cc3n2Cc2ccccc2)c1
InChIInChI=1S/C36H30N4O.C26H26N4O3.C22H18N4O/c1-25-10-9-15-29(20-25)36-38-33-19-17-31(22-35(33)40(36)24-28-13-7-4-8-14-28)41-30-16-18-32-34(21-30)39(26(2)37-32)23-27-11-5-3-6-12-27;1-17-4-3-5-19(14-17)26-28-23-9-7-21(16-25(23)30(26)11-13-32)33-20-6-8-22-24(15-20)29(10-12-31)18(2)27-22;1-13-4-3-5-15(10-13)22-25-19-9-7-17(12-21(19)26-22)27-16-6-8-18-20(11-16)24-14(2)23-18/h3-22H,23-24H2,1-2H3;3-9,14-16,31-32H,10-13H2,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyGHKLGHVHLQCMLV-UHFFFAOYSA-N
XLogP18.52
TPSA196.79 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.59
LogP ≤ 518.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Related Compounds

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6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
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6-[(2R,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
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CID 123430109

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The IUPAC name of 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole (CID 164986941) is 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole.
What is the SMILES notation for 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The canonical SMILES for 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole is Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1.Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)n(CCO)c5c4)cc3n2CCO)c1.Cc1cccc(-c2nc3ccc(Oc4ccc5nc(C)n(Cc6ccccc6)c5c4)cc3n2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The InChIKey is GHKLGHVHLQCMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O.C26H26N4O3.C22H18N4O/c1-25-10-9-15-29(20-25)36-38-33-19-17-31(22-35(33)40(36)24-28-13-7-4-8-14-28)41-30-16-18-32-34(21-30)39(26(2)37-32)23-27-11-5-3-6-12-27;1-17-4-3-5-19(14-17)26-28-23-9-7-21(16-25(23)30(26)11-13-32)33-20-6-8-22-24(15-20)29(10-12-31)18(2)27-22;1-13-4-3-5-15(10-13)22-25-19-9-7-17(12-21(19)26-22)27-16-6-8-18-20(11-16)24-14(2)23-18/h3-22H,23-24H2,1-2H3;3-9,14-16,31-32H,10-13H2,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole has a molecular weight of 1331.59 g/mol, XLogP of 18.52, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole is sourced from PubChem (CID 164986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).