4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)
C167H219F2N17O7S — CID 158766104
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)
SMILESCC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2oc(N)nc2c1.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)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2cn[nH]c12.CC(C)(C)c1csc2ccccc12.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H17NO.3C13H19N.2C12H16N2.C12H15NO.C12H16O2.C12H14S.C11H12F2O2.C11H14N2O.3C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;3*1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;2*1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;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)9-5-4-8-7-12-13-10(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);3*4,7-8,14H,5-6,9H2,1-3H3;2*5-8H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,12,13);3*4-7H,1-3H3,(H,12,13)
InChIKeyIPGXJCNVMJHVRB-UHFFFAOYSA-N
MW2646.76 g/mol
LogP42.66
Rot. Bonds
About 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) (PubChem CID 158766104) has the molecular formula C167H219F2N17O7S and a molecular weight of 2646.76 g/mol. Its IUPAC name is 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline).
Molecular Properties
| Compound Name | 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) |
|---|---|
| PubChem CID | 158766104 |
| Molecular Formula | C167H219F2N17O7S |
| Molecular Weight | 2646.76 g/mol |
| Exact Mass | 2644.70 |
| IUPAC Name | 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) |
| SMILES | CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2oc(N)nc2c1.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)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2cn[nH]c12.CC(C)(C)c1csc2ccccc12.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nc(C(C)(C)C)c2ccccc21 |
| InChI | InChI=1S/C13H17NO.3C13H19N.2C12H16N2.C12H15NO.C12H16O2.C12H14S.C11H12F2O2.C11H14N2O.3C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;3*1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;2*1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;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)9-5-4-8-7-12-13-10(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);3*4,7-8,14H,5-6,9H2,1-3H3;2*5-8H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,12,13);3*4-7H,1-3H3,(H,12,13) |
| InChIKey | IPGXJCNVMJHVRB-UHFFFAOYSA-N |
| XLogP | 42.66 |
| TPSA | 304.94 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | |
| Heavy Atoms | 194 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2646.76 |
| LogP ≤ 5 | 42.66 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)?
The IUPAC name of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) (CID 158766104) is 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline).
What is the SMILES notation for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)?
The canonical SMILES for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) is CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2oc(N)nc2c1.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)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2cn[nH]c12.CC(C)(C)c1csc2ccccc12.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nc(C(C)(C)C)c2ccccc21.
What is the InChIKey of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)?
The InChIKey is IPGXJCNVMJHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.3C13H19N.2C12H16N2.C12H15NO.C12H16O2.C12H14S.C11H12F2O2.C11H14N2O.3C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;3*1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;2*1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;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)9-5-4-8-7-12-13-10(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);3*4,7-8,14H,5-6,9H2,1-3H3;2*5-8H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,12,13);3*4-7H,1-3H3,(H,12,13).
What are the key properties of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)?
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) has a molecular weight of 2646.76 g/mol, XLogP of 42.66, 0 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline) is sourced from PubChem (CID 158766104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158766104 — identifiers, structure, computed properties (public domain)
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