6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole

C28H30N4O2S — CID 163984148

IUPAC6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(C(C)(C)C)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C28H30N4O2S/c1-27(2,3)18-9-7-17(8-10-18)25-29-21-13-11-19(15-23(21)30-25)35(33,34)20-12-14-22-24(16-20)32-26(31-22)28(4,5)6/h7-16H,1-6H3,(H,29,30)(H,31,32)
InChIKeyTUVCCIJNOWTHLK-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.53
Rot. Bonds3

About 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole

6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole (PubChem CID 163984148) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole
PubChem CID163984148
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(C(C)(C)C)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C28H30N4O2S/c1-27(2,3)18-9-7-17(8-10-18)25-29-21-13-11-19(15-23(21)30-25)35(33,34)20-12-14-22-24(16-20)32-26(31-22)28(4,5)6/h7-16H,1-6H3,(H,29,30)(H,31,32)
InChIKeyTUVCCIJNOWTHLK-UHFFFAOYSA-N
XLogP6.53
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
CID 145353708
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
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-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
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
4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 62069305
2-(3,4-dichlorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067790
2-tert-butyl-6-(5-tert-butyl-3-pyridinyl)-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 123337569
2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 130217038
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
The IUPAC name of 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole (CID 163984148) is 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
The canonical SMILES for 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole is CC(C)(C)c1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(C(C)(C)C)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
The InChIKey is TUVCCIJNOWTHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-27(2,3)18-9-7-17(8-10-18)25-29-21-13-11-19(15-23(21)30-25)35(33,34)20-12-14-22-24(16-20)32-26(31-22)28(4,5)6/h7-16H,1-6H3,(H,29,30)(H,31,32).
What are the key properties of 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole has a molecular weight of 486.64 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole is sourced from PubChem (CID 163984148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).