2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate

C195H249FN12O7S6 — CID 158639311

IUPAC2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
SMILESCC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCN2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1nc2c(s1)CCC2.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)c1ccc2nc(C(C)(C)C)sc2c1.CCOC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CN(C)Cc1ccccc1-c1cc(F)c2nc(C(C)(C)C)sc2c1.Cc1cc(C)c2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cn1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H23FN2S.C14H17NO2S.C14H19NS.C14H16.C13H17NS.C13H17N.C13H15N.C13H16O.C13H18.C12H15NS.C12H17N.C12H16O2.C11H14N2.C11H14O2.C10H15NS/c1-20(2,3)19-22-18-16(21)10-14(11-17(18)24-19)15-9-7-6-8-13(15)12-23(4)5;1-5-17-12(16)9-6-7-10-11(8-9)18-13(15-10)14(2,3)4;1-9(2)10-6-7-11-12(8-10)16-13(15-11)14(3,4)5;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-6-9(2)11-10(7-8)15-12(14-11)13(3,4)5;1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-11-7-5-4-6-8(7)12-9/h6-11H,12H2,1-5H3;6-8H,5H2,1-4H3;6-9H,1-5H3;4-10H,1-3H3;6-7H,1-5H3;5-9H,1-4H3;4-9H,1-3H3;5-6,8H,4,7H2,1-3H3;7-9H,4-6H2,1-3H3;5-7H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3;4-6H2,1-3H3
InChIKeyIAEDOZSKZWVTBP-UHFFFAOYSA-N
MW3084.61 g/mol
LogP54.00
Rot. Bonds6

About 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate

2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate (PubChem CID 158639311) has the molecular formula C195H249FN12O7S6 and a molecular weight of 3084.61 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
PubChem CID158639311
Molecular FormulaC195H249FN12O7S6
Molecular Weight3084.61 g/mol
Exact Mass3081.78
IUPAC Name2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
SMILESCC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCN2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1nc2c(s1)CCC2.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)c1ccc2nc(C(C)(C)C)sc2c1.CCOC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CN(C)Cc1ccccc1-c1cc(F)c2nc(C(C)(C)C)sc2c1.Cc1cc(C)c2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cn1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H23FN2S.C14H17NO2S.C14H19NS.C14H16.C13H17NS.C13H17N.C13H15N.C13H16O.C13H18.C12H15NS.C12H17N.C12H16O2.C11H14N2.C11H14O2.C10H15NS/c1-20(2,3)19-22-18-16(21)10-14(11-17(18)24-19)15-9-7-6-8-13(15)12-23(4)5;1-5-17-12(16)9-6-7-10-11(8-9)18-13(15-10)14(2,3)4;1-9(2)10-6-7-11-12(8-10)16-13(15-11)14(3,4)5;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-6-9(2)11-10(7-8)15-12(14-11)13(3,4)5;1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-11-7-5-4-6-8(7)12-9/h6-11H,12H2,1-5H3;6-8H,5H2,1-4H3;6-9H,1-5H3;4-10H,1-3H3;6-7H,1-5H3;5-9H,1-4H3;4-9H,1-3H3;5-6,8H,4,7H2,1-3H3;7-9H,4-6H2,1-3H3;5-7H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3;4-6H2,1-3H3
InChIKeyIAEDOZSKZWVTBP-UHFFFAOYSA-N
XLogP54.00
TPSA219.40 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003084.61
LogP ≤ 554.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-butoxy-4-tert-butylbenzene;2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-4-ethenylbenzene;1-tert-butyl-4-ethoxybenzene;bis(1-tert-butyl-4-ethylsulfanylbenzene);2-tert-butyl-1H-indole;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxynaphthalene;2-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-methylsulfanylbenzene;2-tert-butylnaphthalene;2-tert-butyl-3-propan-2-yl-1H-indole;1-tert-butyl-4-propan-2-ylsulfanylbenzene;3-tert-butylquinoline;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-tert-butyl-6-(trifluoromethyl)-1H-benzimidazole;2,6-ditert-butyl-1H-benzimidazole;methyl 4-tert-butylbenzoate
CID 160943749
1-butoxy-4-tert-butylbenzene;2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-4-ethoxybenzene;2-tert-butyl-1H-indole;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxynaphthalene;2-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;1-tert-butyl-4-(2-methylpropyl)benzene;2-tert-butylnaphthalene;2-tert-butyl-3-propan-2-yl-1H-indole;3-tert-butylquinoline;2-tert-butyl-6-(trifluoromethyl)-1H-benzimidazole;2,6-ditert-butyl-1H-benzimidazole
CID 162206945
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 157947090
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158590928
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158878004
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 159093407
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-9-ethylcarbazole;3-tert-butylfluoren-9-one;6-tert-butylisoquinoline;2-tert-butyl-6-methoxy-4-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;3-tert-butylquinoline
CID 159286714
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 159579036
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 159599162
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinoxalin-2-one
CID 159916277
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;6-methylquinoline
CID 160072619
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 161098164

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate (CID 158639311) is 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate is CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCN2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1nc2c(s1)CCC2.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)c1ccc2nc(C(C)(C)C)sc2c1.CCOC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CN(C)Cc1ccccc1-c1cc(F)c2nc(C(C)(C)C)sc2c1.Cc1cc(C)c2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cn1cc(C(C)(C)C)c2ccccc21.
What is the InChIKey of 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is IAEDOZSKZWVTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2S.C14H17NO2S.C14H19NS.C14H16.C13H17NS.C13H17N.C13H15N.C13H16O.C13H18.C12H15NS.C12H17N.C12H16O2.C11H14N2.C11H14O2.C10H15NS/c1-20(2,3)19-22-18-16(21)10-14(11-17(18)24-19)15-9-7-6-8-13(15)12-23(4)5;1-5-17-12(16)9-6-7-10-11(8-9)18-13(15-10)14(2,3)4;1-9(2)10-6-7-11-12(8-10)16-13(15-11)14(3,4)5;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-6-9(2)11-10(7-8)15-12(14-11)13(3,4)5;1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-11-7-5-4-6-8(7)12-9/h6-11H,12H2,1-5H3;6-8H,5H2,1-4H3;6-9H,1-5H3;4-10H,1-3H3;6-7H,1-5H3;5-9H,1-4H3;4-9H,1-3H3;5-6,8H,4,7H2,1-3H3;7-9H,4-6H2,1-3H3;5-7H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3;4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 3084.61 g/mol, XLogP of 54.00, 6 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 158639311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).