2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole

C30H35N5O2S — CID 145353708

IUPAC2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
SMILESCCC(C)(C)c1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(C(C)(CC)CC)[nH]c5c4)cc3[nH]2)cn1
InChIInChI=1S/C30H35N5O2S/c1-7-29(4,5)26-15-10-19(18-31-26)27-32-22-13-11-20(16-24(22)33-27)38(36,37)21-12-14-23-25(17-21)35-28(34-23)30(6,8-2)9-3/h10-18H,7-9H2,1-6H3,(H,32,33)(H,34,35)
InChIKeyYFKQJPXGWGIXHO-UHFFFAOYSA-N
MW529.71 g/mol
LogP7.10
Rot. Bonds8

About 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole

2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole (PubChem CID 145353708) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
PubChem CID145353708
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
SMILESCCC(C)(C)c1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(C(C)(CC)CC)[nH]c5c4)cc3[nH]2)cn1
InChIInChI=1S/C30H35N5O2S/c1-7-29(4,5)26-15-10-19(18-31-26)27-32-22-13-11-20(16-24(22)33-27)38(36,37)21-12-14-23-25(17-21)35-28(34-23)30(6,8-2)9-3/h10-18H,7-9H2,1-6H3,(H,32,33)(H,34,35)
InChIKeyYFKQJPXGWGIXHO-UHFFFAOYSA-N
XLogP7.10
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
The IUPAC name of 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole (CID 145353708) is 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole.
What is the SMILES notation for 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
The canonical SMILES for 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole is CCC(C)(C)c1ccc(-c2nc3ccc(S(=O)(=O)c4ccc5nc(C(C)(CC)CC)[nH]c5c4)cc3[nH]2)cn1.
What is the InChIKey of 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
The InChIKey is YFKQJPXGWGIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-7-29(4,5)26-15-10-19(18-31-26)27-32-22-13-11-20(16-24(22)33-27)38(36,37)21-12-14-23-25(17-21)35-28(34-23)30(6,8-2)9-3/h10-18H,7-9H2,1-6H3,(H,32,33)(H,34,35).
What are the key properties of 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole has a molecular weight of 529.71 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methylbutan-2-yl)-3-pyridinyl]-6-[[2-(3-methylpentan-3-yl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole is sourced from PubChem (CID 145353708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).