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

C42H30N8O7S3 — CID 59467402

IUPAC5-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
SMILESCc1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(-c6ccc(-c7nc8ccc(S(=O)(=O)c9ccc%10nc(C)[nH]c%10c9)cc8[nH]7)cc6)[nH]c5c4)cc3[nH]2)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H30N8O7S3/c1-22-3-12-30(39(17-22)60(55,56)57)42-47-34-16-11-29(21-38(34)50-42)59(53,54)28-10-15-33-37(20-28)49-41(46-33)25-6-4-24(5-7-25)40-45-32-14-9-27(19-36(32)48-40)58(51,52)26-8-13-31-35(18-26)44-23(2)43-31/h3-21H,1-2H3,(H,43,44)(H,45,48)(H,46,49)(H,47,50)(H,55,56,57)
InChIKeyJGRXJRAWZXZCKS-UHFFFAOYSA-N
MW854.95 g/mol
LogP7.72
Rot. Bonds8

About 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

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 (PubChem CID 59467402) has the molecular formula C42H30N8O7S3 and a molecular weight of 854.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59467402
Molecular FormulaC42H30N8O7S3
Molecular Weight854.95 g/mol
Exact Mass854.14
IUPAC Name5-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
SMILESCc1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(-c6ccc(-c7nc8ccc(S(=O)(=O)c9ccc%10nc(C)[nH]c%10c9)cc8[nH]7)cc6)[nH]c5c4)cc3[nH]2)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H30N8O7S3/c1-22-3-12-30(39(17-22)60(55,56)57)42-47-34-16-11-29(21-38(34)50-42)59(53,54)28-10-15-33-37(20-28)49-41(46-33)25-6-4-24(5-7-25)40-45-32-14-9-27(19-36(32)48-40)58(51,52)26-8-13-31-35(18-26)44-23(2)43-31/h3-21H,1-2H3,(H,43,44)(H,45,48)(H,46,49)(H,47,50)(H,55,56,57)
InChIKeyJGRXJRAWZXZCKS-UHFFFAOYSA-N
XLogP7.72
TPSA237.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.95
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid
CID 59660362
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
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-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole
CID 163984148
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
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
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
N-(2,4-dimethylphenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(-c6ccc(-c7nc8ccc(S(=O)(=O)c9ccc%10nc(C)[nH]c%10c9)cc8[nH]7)cc6)[nH]c5c4)cc3[nH]2)c(S(=O)(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is JGRXJRAWZXZCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N8O7S3/c1-22-3-12-30(39(17-22)60(55,56)57)42-47-34-16-11-29(21-38(34)50-42)59(53,54)28-10-15-33-37(20-28)49-41(46-33)25-6-4-24(5-7-25)40-45-32-14-9-27(19-36(32)48-40)58(51,52)26-8-13-31-35(18-26)44-23(2)43-31/h3-21H,1-2H3,(H,43,44)(H,45,48)(H,46,49)(H,47,50)(H,55,56,57).
What are the key properties of 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?
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 has a molecular weight of 854.95 g/mol, XLogP of 7.72, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59467402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).