4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline

C189H241F2N21O9S — CID 167618027

About 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 167618027) has the molecular formula C189H241F2N21O9S and a molecular weight of 3021.21 g/mol. Its IUPAC name is 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline
• PubChem CID: 167618027
• Molecular Formula: C189H241F2N21O9S
• Molecular Weight: 3021.21 g/mol
• Exact Mass: 3018.87
• IUPAC Name: 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline
• SMILES: CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(N)O2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CC(=O)N2.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2cn[nH]c12.CC(C)(C)c1cccc2cncnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1csc2ccccc12.COc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1noc2cccc(C(C)(C)C)c12
• InChI: InChI=1S/C13H17NO.C13H19N.C13H15N.C12H16N2O.C12H16N2.C12H14N2.2C12H15NO.C12H16O2.C12H14S.C11H12F2O2.C11H16N2O.4C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)11-8-7-13-14-9(8)5-6-10(11)15-4;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-12(2,3)10-6-4-5-9-7-13-8-14-11(9)10;1-8-11-9(12(2,3)4)6-5-7-10(11)14-13-8;1-12(2,3)9-5-4-6-10-8(9)7-11(14)13-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)9-6-4-5-8-7-12-13-10(8)9/h4-6H,7-8H2,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3,(H,13,14);5-7H,1-4H3,(H,13,14);4-8H,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6,10,13H,12H2,1-3H3;4*4-7H,1-3H3,(H,12,13)
• InChIKey: MAOCZKYPWNWBRZ-UHFFFAOYSA-N
• XLogP: 48.35
• TPSA: 400.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 1
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3021.21
LogP ≤ 5	48.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline?

The IUPAC name of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 167618027) is 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline is CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(N)O2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CC(=O)N2.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2cn[nH]c12.CC(C)(C)c1cccc2cncnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1csc2ccccc12.COc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1noc2cccc(C(C)(C)C)c12.

What is the InChIKey of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline?

The InChIKey is MAOCZKYPWNWBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C13H19N.C13H15N.C12H16N2O.C12H16N2.C12H14N2.2C12H15NO.C12H16O2.C12H14S.C11H12F2O2.C11H16N2O.4C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)11-8-7-13-14-9(8)5-6-10(11)15-4;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-12(2,3)10-6-4-5-9-7-13-8-14-11(9)10;1-8-11-9(12(2,3)4)6-5-7-10(11)14-13-8;1-12(2,3)9-5-4-6-10-8(9)7-11(14)13-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)9-6-4-5-8-7-12-13-10(8)9/h4-6H,7-8H2,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3,(H,13,14);5-7H,1-4H3,(H,13,14);4-8H,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6,10,13H,12H2,1-3H3;4*4-7H,1-3H3,(H,12,13).

What are the key properties of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline?

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 3021.21 g/mol, XLogP of 48.35, 1 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-amine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 167618027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).