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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline

C97H123F2N7O6S — CID 158383362

IUPAC4-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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2ccc(=O)[nH]c12.CC(C)(C)c1csc2ccccc12.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H17NO.C13H15NO.C13H19N.C12H16N2.C12H16O2.C12H14S.C11H12F2O2.C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-5-4-6-10-11(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)8-5-4-6-9-10(8)13-7-12-9/h4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyGWBKOEYZJVAMTA-UHFFFAOYSA-N
MW1553.16 g/mol
LogP25.03
Rot. Bonds

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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 158383362) has the molecular formula C97H123F2N7O6S and a molecular weight of 1553.16 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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name4-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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID158383362
Molecular FormulaC97H123F2N7O6S
Molecular Weight1553.16 g/mol
Exact Mass1551.92
IUPAC Name4-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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2ccc(=O)[nH]c12.CC(C)(C)c1csc2ccccc12.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H17NO.C13H15NO.C13H19N.C12H16N2.C12H16O2.C12H14S.C11H12F2O2.C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-5-4-6-10-11(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)8-5-4-6-9-10(8)13-7-12-9/h4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyGWBKOEYZJVAMTA-UHFFFAOYSA-N
XLogP25.03
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.16
LogP ≤ 525.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157050189
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;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157243093
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;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
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;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158641726
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
2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;5,7-dimethyl-4-propan-2-yl-2,3-dihydro-1H-indene;2,6-dimethyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;6,8-dimethyl-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;5-methoxy-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-yl-3,4-dihydro-2H-chromene;6-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromene;6-methyl-5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-5-propan-2-ylquinazoline;6-methyl-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;4-propan-2-yl-2,1,3-benzoxadiazole;5-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-3,4-dihydro-1H-isochromene;4-propan-2-ylpyrazolo[1,5-a]pyridine
CID 161253881
6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 161420728
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;7-tert-butyl-6-chloro-1H-indazole;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;7-tert-butyl-6-fluoro-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;5-tert-butyl-2-methyl-1,3-benzoxazole;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;7-tert-butyl-6-methyl-1H-indazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161482828
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;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161505078
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;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161514862
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;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane
CID 167587651
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

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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 158383362) 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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline is CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2ccc(=O)[nH]c12.CC(C)(C)c1csc2ccccc12.Cn1nc(C(C)(C)C)c2ccccc21.
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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is GWBKOEYZJVAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C13H15NO.C13H19N.C12H16N2.C12H16O2.C12H14S.C11H12F2O2.C11H14N2/c1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-5-4-6-10-11(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)8-5-4-6-9-10(8)13-7-12-9/h4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 1553.16 g/mol, XLogP of 25.03, 0 rotatable bonds, 4 hydrogen bond donors, and 11 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-3,4-dihydro-1H-quinolin-2-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158383362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).