5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline

C243H297N13O12S3 — CID 157253439

IUPAC5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline
SMILESCC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccc2c(c1)CCCO2.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2sccc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1coc2ccccc12.CN1CCOc2cc(C(C)(C)C)ccc21.Cn1cnc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C13H19NO.5C13H15N.C13H18O.C12H16N2.C12H14N2.C12H16O2.C12H16O.4C12H14O.C12H14S.C11H13NO.2C11H13NS.C11H14O2/c1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h5-6,9H,7-8H2,1-4H3;5*4-9H,1-3H3;6-7,9H,4-5,8H2,1-3H3;5-8H,1-4H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;5*4-8H,1-3H3;3*4-7H,1-3H3;4-6H,7H2,1-3H3
InChIKeyAWPHBAMPEDKEER-UHFFFAOYSA-N
MW3688.33 g/mol
LogP67.40
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline

5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline (PubChem CID 157253439) has the molecular formula C243H297N13O12S3 and a molecular weight of 3688.33 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline
PubChem CID157253439
Molecular FormulaC243H297N13O12S3
Molecular Weight3688.33 g/mol
Exact Mass3685.22
IUPAC Name5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline
SMILESCC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccc2c(c1)CCCO2.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2sccc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1coc2ccccc12.CN1CCOc2cc(C(C)(C)C)ccc21.Cn1cnc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C13H19NO.5C13H15N.C13H18O.C12H16N2.C12H14N2.C12H16O2.C12H16O.4C12H14O.C12H14S.C11H13NO.2C11H13NS.C11H14O2/c1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h5-6,9H,7-8H2,1-4H3;5*4-9H,1-3H3;6-7,9H,4-5,8H2,1-3H3;5-8H,1-4H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;5*4-8H,1-3H3;3*4-7H,1-3H3;4-6H,7H2,1-3H3
InChIKeyAWPHBAMPEDKEER-UHFFFAOYSA-N
XLogP67.40
TPSA280.27 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds
Heavy Atoms271
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003688.33
LogP ≤ 567.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline with MolForge

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Related Compounds

benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
1-(1,1-Difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
CID 158821818
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
2-(1-Benzothiophen-2-yl)pyridine;2-(9,9-diethylfluoren-2-yl)-1-phenylbenzimidazole;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;2-phenylpyridine;2-quinolin-2-ylquinoline;2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160455830
1-(1,1-Difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 160688113
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
1-Fluoro-4-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;4-phenyl-2-propan-2-ylquinoline;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;2-propan-2-yl-1,10-phenanthroline;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;1-propan-2-yl-4-(trifluoromethyl)benzene;trimethyl-(4-propan-2-ylphenyl)silane;triphenyl-(4-propan-2-ylphenyl)silane
CID 160856179
2,2-difluoro-5-methyl-1,3-benzodioxole;ethane;5-methyl-1,3-benzodioxole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;6-methyl-4H-1,4-benzoxazin-3-one;7-methyl-4H-1,4-benzoxazin-3-one;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methyl-2H-chromene;7-methyl-2H-chromene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-1,3-dihydro-2-benzofuran;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-2,3-dihydro-1-benzofuran;6-methyl-3,4-dihydro-1,4-benzoxazin-2-one;7-methyl-3,4-dihydro-1,4-benzoxazin-2-one;6-methyl-3,4-dihydro-2H-chromene;7-methyl-3,4-dihydro-2H-chromene;1-methylnaphthalene;2-methylnaphthalene;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;2,2,3,3-tetrafluoro-6-methyl-1,4-benzodioxine
CID 161427636
5-[17-([1]Benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-[17-phenyl-11-[11-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[2,3-a]carbazol-5-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 139484324
6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;3-tert-butyl-7H-cyclopenta[b]pyridine;5-tert-butyl-1H-indene;4-tert-butyl-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-1-methylbenzotriazole;5-tert-butyl-2-methyl-1H-indene;5-tert-butyl-1-methylindole;4-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-1-oxidopyridin-1-ium;5-tert-butylquinoline;2,4-ditert-butyl-6-fluoropyridine
CID 157058602
CID 157059656
CID 157059656
bis(1-benzofuran);1-benzothiophene;docosakis(2,2-dimethylpropane);furan;isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methylimidazole;1-methylindole;bis(1-methylpyrrole);1,3-oxazole;phthalazine;pyrazine;pyridazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157060136

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline (CID 157253439) is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline is CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccc2c(c1)CCCO2.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2sccc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1coc2ccccc12.CN1CCOc2cc(C(C)(C)C)ccc21.Cn1cnc2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline?
The InChIKey is AWPHBAMPEDKEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.5C13H15N.C13H18O.C12H16N2.C12H14N2.C12H16O2.C12H16O.4C12H14O.C12H14S.C11H13NO.2C11H13NS.C11H14O2/c1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h5-6,9H,7-8H2,1-4H3;5*4-9H,1-3H3;6-7,9H,4-5,8H2,1-3H3;5-8H,1-4H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;5*4-8H,1-3H3;3*4-7H,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline?
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline has a molecular weight of 3688.33 g/mol, XLogP of 67.40, 0 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline is sourced from PubChem (CID 157253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).