6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole

C92H131N13O3S3 — CID 159337444

About 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole

6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole (PubChem CID 159337444) has the molecular formula C92H131N13O3S3 and a molecular weight of 1563.35 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
• PubChem CID: 159337444
• Molecular Formula: C92H131N13O3S3
• Molecular Weight: 1563.35 g/mol
• Exact Mass: 1561.97
• IUPAC Name: 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
• SMILES: C=C1CC(CC(C)(C)C)=NN1.C=C1Nc2ccc(C(C)(C)C)cc2O1.C=C1Nc2ccc(C(C)(C)C)cc2S1.CC(C)(C)Cc1ccn[nH]1.CC(C)(C)Cc1ncn[nH]1.CC(C)(C)c1ccc(S(C)(=O)=O)s1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C12H15NO.C12H15NS.2C12H15N.C11H14N2.C9H16N2.C9H14O2S2.C8H14N2.C7H13N3/c2*1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(11-10-7)6-9(2,3)4;1-9(2,3)7-5-6-8(12-7)13(4,10)11;1-8(2,3)6-7-4-5-9-10-7;1-7(2,3)4-6-8-5-9-10-6/h2*5-7,13H,1H2,2-4H3;2*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);10H,1,5-6H2,2-4H3;5-6H,1-4H3;4-5H,6H2,1-3H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10)
• InChIKey: LFSLIXVNVNZCRS-UHFFFAOYSA-N
• XLogP: 25.15
• TPSA: 222.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1563.35
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?

The IUPAC name of 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole (CID 159337444) is 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole.

What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?

The canonical SMILES for 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole is C=C1CC(CC(C)(C)C)=NN1.C=C1Nc2ccc(C(C)(C)C)cc2O1.C=C1Nc2ccc(C(C)(C)C)cc2S1.CC(C)(C)Cc1ccn[nH]1.CC(C)(C)Cc1ncn[nH]1.CC(C)(C)c1ccc(S(C)(=O)=O)s1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.

What is the InChIKey of 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?

The InChIKey is LFSLIXVNVNZCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C12H15NS.2C12H15N.C11H14N2.C9H16N2.C9H14O2S2.C8H14N2.C7H13N3/c2*1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(11-10-7)6-9(2,3)4;1-9(2,3)7-5-6-8(12-7)13(4,10)11;1-8(2,3)6-7-4-5-9-10-7;1-7(2,3)4-6-8-5-9-10-6/h2*5-7,13H,1H2,2-4H3;2*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);10H,1,5-6H2,2-4H3;5-6H,1-4H3;4-5H,6H2,1-3H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10).

What are the key properties of 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?

6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole has a molecular weight of 1563.35 g/mol, XLogP of 25.15, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 159337444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).