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

C173H212N8O7S — CID 159286714

IUPAC2-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
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1C2=O.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)c1cnc2ccccc2c1.CC(C)(C)c1nc2ccccc2[nH]1.CCn1c2ccccc2c2cc(C(C)(C)C)ccc21.COc1cc(C)c2nc(C(C)(C)C)sc2c1.Cn1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H21N.C17H16O.C14H16.C13H17NOS.C13H17N.2C13H15N.C13H16O.C13H18.C12H17N.C12H16O2.C11H14N2.C11H14O2/c1-5-19-16-9-7-6-8-14(16)15-12-13(18(2,3)4)10-11-17(15)19;1-17(2,3)11-8-9-14-15(10-11)12-6-4-5-7-13(12)16(14)18;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-6-9(15-5)7-10-11(8)14-12(16-10)13(2,3)4;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)11-8-10-6-4-5-7-12(10)14-9-11;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;1-12(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/h6-12H,5H2,1-4H3;4-10H,1-3H3;4-10H,1-3H3;6-7H,1-5H3;5-9H,1-4H3;2*4-9H,1-3H3;5-6,8H,4,7H2,1-3H3;7-9H,4-6H2,1-3H3;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
InChIKeyKZPIZDIJKDJADX-UHFFFAOYSA-N
MW2547.71 g/mol
LogP45.76
Rot. Bonds2

About 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

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 (PubChem CID 159286714) has the molecular formula C173H212N8O7S and a molecular weight of 2547.71 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;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.

Molecular Properties

Compound Name2-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
PubChem CID159286714
Molecular FormulaC173H212N8O7S
Molecular Weight2547.71 g/mol
Exact Mass2545.62
IUPAC Name2-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
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1C2=O.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)c1cnc2ccccc2c1.CC(C)(C)c1nc2ccccc2[nH]1.CCn1c2ccccc2c2cc(C(C)(C)C)ccc21.COc1cc(C)c2nc(C(C)(C)C)sc2c1.Cn1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H21N.C17H16O.C14H16.C13H17NOS.C13H17N.2C13H15N.C13H16O.C13H18.C12H17N.C12H16O2.C11H14N2.C11H14O2/c1-5-19-16-9-7-6-8-14(16)15-12-13(18(2,3)4)10-11-17(15)19;1-17(2,3)11-8-9-14-15(10-11)12-6-4-5-7-13(12)16(14)18;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-6-9(15-5)7-10-11(8)14-12(16-10)13(2,3)4;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)11-8-10-6-4-5-7-12(10)14-9-11;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;1-12(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/h6-12H,5H2,1-4H3;4-10H,1-3H3;4-10H,1-3H3;6-7H,1-5H3;5-9H,1-4H3;2*4-9H,1-3H3;5-6,8H,4,7H2,1-3H3;7-9H,4-6H2,1-3H3;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
InChIKeyKZPIZDIJKDJADX-UHFFFAOYSA-N
XLogP45.76
TPSA169.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002547.71
LogP ≤ 545.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

2,2-difluoro-5-methyl-1,3-benzodioxole;2,6-dimethyl-1H-benzimidazole;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1H-indole;2,6-dimethyl-1H-indole;2-ethyl-6-methyl-1-benzofuran;methane;6-methyl-1H-benzimidazol-2-amine;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazol-2-amine;5-methyl-1,3-benzothiazole;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-isoindole;6-methylimidazo[1,2-a]pyridin-2-amine;5-methyl-1H-indole;7-methyl-1H-indole;6-methyl-2-pyridin-2-yl-1H-benzimidazole;1,2,5-trimethylindole
CID 157425506
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
2-tert-butyl-5-methylidenecyclohexa-1,3-diene;4,4-dimethylpentylcyclohexane;5-(2,2-dimethylpropyl)-1,3-benzodioxole;6-(2,2-dimethylpropyl)-1,3-benzothiazole;5-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-1-ethylbenzimidazole;5-(2,2-dimethylpropyl)-1-methylbenzotriazole;3-(2,2-dimethylpropyl)-1-methylindazole;4-(2,2-dimethylpropyl)-1-methylpiperidine;6-(2,2-dimethylpropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene;6-(2,2-dimethylpropyl)-2-propyl-3H-isoindol-1-one;2-(2,2-dimethylpropyl)spiro[3.5]nonane;bis(6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene);7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinoline;7-(2,2-dimethylpropyl)-1-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 161521525
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
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)imidazole;1-(3-propan-2-ylphenyl)pyrazole;3-(3-propan-2-ylphenyl)pyridine;1-(3-propan-2-ylphenyl)tetrazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;4-(3-propan-2-ylphenyl)-1,2,4-triazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one
CID 157187726
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
1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline
CID 158257482
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
4-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;7-methyl-1-benzofuran;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;8-methyl-4H-chromene;4-methyldibenzofuran;8-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline;8-methyl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-1H-indole;9-methyl-11H-isoindolo[2,1-a]benzimidazole;6-methylquinoline
CID 158592895
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
anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene
CID 158734940
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

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;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?
The IUPAC name of 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) is 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.
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;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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)-c1ccccc1C2=O.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)c1cnc2ccccc2c1.CC(C)(C)c1nc2ccccc2[nH]1.CCn1c2ccccc2c2cc(C(C)(C)C)ccc21.COc1cc(C)c2nc(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;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?
The InChIKey is KZPIZDIJKDJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N.C17H16O.C14H16.C13H17NOS.C13H17N.2C13H15N.C13H16O.C13H18.C12H17N.C12H16O2.C11H14N2.C11H14O2/c1-5-19-16-9-7-6-8-14(16)15-12-13(18(2,3)4)10-11-17(15)19;1-17(2,3)11-8-9-14-15(10-11)12-6-4-5-7-13(12)16(14)18;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-6-9(15-5)7-10-11(8)14-12(16-10)13(2,3)4;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)11-8-10-6-4-5-7-12(10)14-9-11;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;1-12(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/h6-12H,5H2,1-4H3;4-10H,1-3H3;4-10H,1-3H3;6-7H,1-5H3;5-9H,1-4H3;2*4-9H,1-3H3;5-6,8H,4,7H2,1-3H3;7-9H,4-6H2,1-3H3;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.
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;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?
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 has a molecular weight of 2547.71 g/mol, XLogP of 45.76, 2 rotatable bonds, 2 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 159286714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).