4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole

C57H44N8O5S — CID 136503857

IUPAC4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCc1cc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)O)cc3)cc2)cc(-c2nc3cc(-c4ccc5[nH]c(C)nc5c4)ccc3[nH]2)c1.Cc1cccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C35H26N4O5S.C22H18N4/c1-20-15-25(34(40)22-3-7-27(8-4-22)44-28-9-11-29(12-10-28)45(41,42)43)17-26(16-20)35-38-31-14-6-24(19-33(31)39-35)23-5-13-30-32(18-23)37-21(2)36-30;1-13-4-3-5-17(10-13)22-25-19-9-7-16(12-21(19)26-22)15-6-8-18-20(11-15)24-14(2)23-18/h3-19H,1-2H3,(H,36,37)(H,38,39)(H,41,42,43);3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyUUVRMSJLTOEGML-UHFFFAOYSA-N
MW953.10 g/mol
LogP13.05
Rot. Bonds9

About 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole

4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 136503857) has the molecular formula C57H44N8O5S and a molecular weight of 953.10 g/mol. Its IUPAC name is 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID136503857
Molecular FormulaC57H44N8O5S
Molecular Weight953.10 g/mol
Exact Mass952.32
IUPAC Name4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCc1cc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)O)cc3)cc2)cc(-c2nc3cc(-c4ccc5[nH]c(C)nc5c4)ccc3[nH]2)c1.Cc1cccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C35H26N4O5S.C22H18N4/c1-20-15-25(34(40)22-3-7-27(8-4-22)44-28-9-11-29(12-10-28)45(41,42)43)17-26(16-20)35-38-31-14-6-24(19-33(31)39-35)23-5-13-30-32(18-23)37-21(2)36-30;1-13-4-3-5-17(10-13)22-25-19-9-7-16(12-21(19)26-22)15-6-8-18-20(11-15)24-14(2)23-18/h3-19H,1-2H3,(H,36,37)(H,38,39)(H,41,42,43);3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyUUVRMSJLTOEGML-UHFFFAOYSA-N
XLogP13.05
TPSA195.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.10
LogP ≤ 513.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;bis(2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole);bis(2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole)
CID 158043672
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
[2-(4-phenoxyphenyl)-3H-benzimidazol-5-yl] hydrogen carbonate
CID 67362236
5-methyl-2-[6-[[2-[4-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]benzenesulfonic acid
CID 59467402
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196
6-(2-methyl-1H-indol-6-yl)-2-(3-methylphenyl)-1H-benzimidazole
CID 18683779
[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-pyridin-3-ylmethanone
CID 166359596
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 122690253
4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 158384502

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 136503857) is 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole is Cc1cc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)O)cc3)cc2)cc(-c2nc3cc(-c4ccc5[nH]c(C)nc5c4)ccc3[nH]2)c1.Cc1cccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1.
What is the InChIKey of 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is UUVRMSJLTOEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O5S.C22H18N4/c1-20-15-25(34(40)22-3-7-27(8-4-22)44-28-9-11-29(12-10-28)45(41,42)43)17-26(16-20)35-38-31-14-6-24(19-33(31)39-35)23-5-13-30-32(18-23)37-21(2)36-30;1-13-4-3-5-17(10-13)22-25-19-9-7-16(12-21(19)26-22)15-6-8-18-20(11-15)24-14(2)23-18/h3-19H,1-2H3,(H,36,37)(H,38,39)(H,41,42,43);3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 953.10 g/mol, XLogP of 13.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]benzoyl]phenoxy]benzenesulfonic acid;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 136503857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).