2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid

C79H101N9O5S — CID 158058838

About 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid (PubChem CID 158058838) has the molecular formula C79H101N9O5S and a molecular weight of 1288.80 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid
• PubChem CID: 158058838
• Molecular Formula: C79H101N9O5S
• Molecular Weight: 1288.80 g/mol
• Exact Mass: 1287.76
• IUPAC Name: 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid
• SMILES: CC(C)(C)c1cccc(OC=O)c1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc(CC(=O)O)cn1.Cn1c(C(C)(C)C)cc2ccccc21.Cn1c(C(C)(C)C)nc2ccccc21
• InChI: InChI=1S/C13H17N.C12H16N2.C11H14N2.C11H13NO.C11H13NS.C11H14O2.C10H14N2O2/c1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;3*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)9-5-4-6-10(7-9)13-8-12;1-10(2,3)9-11-5-7(6-12-9)4-8(13)14/h5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-8H,1-3H3;5-6H,4H2,1-3H3,(H,13,14)
• InChIKey: FKJWUCLHVVCKIX-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 179.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.80
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid?

The IUPAC name of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid (CID 158058838) is 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid.

What is the SMILES notation for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid?

The canonical SMILES for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid is CC(C)(C)c1cccc(OC=O)c1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc(CC(=O)O)cn1.Cn1c(C(C)(C)C)cc2ccccc21.Cn1c(C(C)(C)C)nc2ccccc21.

What is the InChIKey of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid?

The InChIKey is FKJWUCLHVVCKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H16N2.C11H14N2.C11H13NO.C11H13NS.C11H14O2.C10H14N2O2/c1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;3*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)9-5-4-6-10(7-9)13-8-12;1-10(2,3)9-11-5-7(6-12-9)4-8(13)14/h5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-8H,1-3H3;5-6H,4H2,1-3H3,(H,13,14).

What are the key properties of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid?

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid has a molecular weight of 1288.80 g/mol, XLogP of 19.85, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylindole;(3-tert-butylphenyl) formate;2-(2-tert-butylpyrimidin-5-yl)acetic acid is sourced from PubChem (CID 158058838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).