5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole

C57H68N4O2S2 — CID 162087553

About 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole

5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole (PubChem CID 162087553) has the molecular formula C57H68N4O2S2 and a molecular weight of 905.33 g/mol. Its IUPAC name is 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole.

Molecular Properties

• Compound Name: 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole
• PubChem CID: 162087553
• Molecular Formula: C57H68N4O2S2
• Molecular Weight: 905.33 g/mol
• Exact Mass: 904.48
• IUPAC Name: 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole
• SMILES: CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2sccc2c1.CC(C)(C)c1ccc2scnc2c1
• InChI: InChI=1S/C12H15N.C12H14O.C12H14S.C11H13NS.C10H12N2O/c3*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-8,13H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
• InChIKey: ZDEBXZGWWJGGJR-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 80.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.33
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole?

The IUPAC name of 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole (CID 162087553) is 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole.

What is the SMILES notation for 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole?

The canonical SMILES for 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole is CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2sccc2c1.CC(C)(C)c1ccc2scnc2c1.

What is the InChIKey of 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole?

The InChIKey is ZDEBXZGWWJGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C12H14O.C12H14S.C11H13NS.C10H12N2O/c3*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-8,13H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3.

What are the key properties of 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole?

5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole has a molecular weight of 905.33 g/mol, XLogP of 17.51, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;5-tert-butyl-2,1,3-benzoxadiazole;5-tert-butyl-1H-indole is sourced from PubChem (CID 162087553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).