tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one

C299H427Cl2F3N22O15S5 — CID 159932656

IUPACtert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCC(C)(C)c1ccc(F)cc1Cl.CC(C)(C)c1cccc2c1CCO2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCC2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2c(s1)COCC2.CC(C)Oc1ccc(C(C)(C)C)cn1.CC(C)n1cccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.COc1cccc(C(C)(C)C)c1OC.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1C.Cc1ccccc1C(C)(C)C.Cc1cn(C)cc1C(C)(C)C.Cc1cnc(C(C)(C)C)s1.Cc1csc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)sc1C.Cc1ncc(C(=O)C(C)(C)C)s1.Cn1ccc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)n1.Cn1cnc2c(C(C)(C)C)cccc21.Cn1nc(C(C)(C)C)c2cccnc21.Cn1ncc2cccc(C(C)(C)C)c21.Cn1ncc2cccc(C(C)(C)C)c21
InChIInChI=1S/3C12H16N2.C12H19NO.C12H16O2.C12H18O2.2C12H16O.2C12H18.C11H15Cl.C11H12F2O2.C11H15N3.2C11H13NO.C11H19N.C11H14O2.C11H16.C10H12ClF.C10H15NOS.C10H17N.C10H14.C9H13NOS.C9H15NS.C9H15N.C8H14N2.2C8H13NS/c1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4;2*1-12(2,3)10-7-5-6-9-8-13-14(4)11(9)10;1-9(2)14-11-7-6-10(8-13-11)12(3,4)5;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-9-7-6-8-11(10(9)2)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-7-9(12)5-6-10(8)11(2,3)4;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)9-8-6-5-7-12-10(8)14(4)13-9;2*1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-9(2)12-8-6-7-10(12)11(3,4)5;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)9-11-7-4-5-12-6-8(7)13-9;1-8-6-11(5)7-9(8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-6-10-5-7(12-6)8(11)9(2,3)4;1-6-7(2)11-8(10-6)9(3,4)5;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)7-5-6-10(4)9-7;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4/h3*5-8H,1-4H3;6-9H,1-5H3;4-6H,7-8H2,1-3H3;6-8H,1-5H3;2*4-6H,7-8H2,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3;5-7H,1-4H3;2*4-7H,1-3H3;6-9H,1-5H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4-6H,1-3H3;4-6H2,1-3H3;6-7H,1-5H3;4-8H,1-3H3;5H,1-4H3;1-5H3;5-7H,1-4H3;5-6H,1-4H3;2*5H,1-4H3
InChIKeyNZVNKPFOFIQYLD-UHFFFAOYSA-N
MW4858.08 g/mol
LogP82.84
Rot. Bonds7

About tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one

tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 159932656) has the molecular formula C299H427Cl2F3N22O15S5 and a molecular weight of 4858.08 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Nametert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID159932656
Molecular FormulaC299H427Cl2F3N22O15S5
Molecular Weight4858.08 g/mol
Exact Mass4853.13
IUPAC Nametert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCC(C)(C)c1ccc(F)cc1Cl.CC(C)(C)c1cccc2c1CCO2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCC2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2c(s1)COCC2.CC(C)Oc1ccc(C(C)(C)C)cn1.CC(C)n1cccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.COc1cccc(C(C)(C)C)c1OC.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1C.Cc1ccccc1C(C)(C)C.Cc1cn(C)cc1C(C)(C)C.Cc1cnc(C(C)(C)C)s1.Cc1csc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)sc1C.Cc1ncc(C(=O)C(C)(C)C)s1.Cn1ccc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)n1.Cn1cnc2c(C(C)(C)C)cccc21.Cn1nc(C(C)(C)C)c2cccnc21.Cn1ncc2cccc(C(C)(C)C)c21.Cn1ncc2cccc(C(C)(C)C)c21
InChIInChI=1S/3C12H16N2.C12H19NO.C12H16O2.C12H18O2.2C12H16O.2C12H18.C11H15Cl.C11H12F2O2.C11H15N3.2C11H13NO.C11H19N.C11H14O2.C11H16.C10H12ClF.C10H15NOS.C10H17N.C10H14.C9H13NOS.C9H15NS.C9H15N.C8H14N2.2C8H13NS/c1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4;2*1-12(2,3)10-7-5-6-9-8-13-14(4)11(9)10;1-9(2)14-11-7-6-10(8-13-11)12(3,4)5;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-9-7-6-8-11(10(9)2)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-7-9(12)5-6-10(8)11(2,3)4;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)9-8-6-5-7-12-10(8)14(4)13-9;2*1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-9(2)12-8-6-7-10(12)11(3,4)5;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)9-11-7-4-5-12-6-8(7)13-9;1-8-6-11(5)7-9(8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-6-10-5-7(12-6)8(11)9(2,3)4;1-6-7(2)11-8(10-6)9(3,4)5;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)7-5-6-10(4)9-7;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4/h3*5-8H,1-4H3;6-9H,1-5H3;4-6H,7-8H2,1-3H3;6-8H,1-5H3;2*4-6H,7-8H2,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3;5-7H,1-4H3;2*4-7H,1-3H3;6-9H,1-5H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4-6H,1-3H3;4-6H2,1-3H3;6-7H,1-5H3;4-8H,1-3H3;5H,1-4H3;1-5H3;5-7H,1-4H3;5-6H,1-4H3;2*5H,1-4H3
InChIKeyNZVNKPFOFIQYLD-UHFFFAOYSA-N
XLogP82.84
TPSA374.01 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds7
Heavy Atoms346
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004858.08
LogP ≤ 582.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one (CID 159932656) is tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one is CC(C)(C)c1ccc(F)cc1Cl.CC(C)(C)c1cccc2c1CCO2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCC2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2c(s1)COCC2.CC(C)Oc1ccc(C(C)(C)C)cn1.CC(C)n1cccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.COc1cccc(C(C)(C)C)c1OC.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1C.Cc1ccccc1C(C)(C)C.Cc1cn(C)cc1C(C)(C)C.Cc1cnc(C(C)(C)C)s1.Cc1csc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)sc1C.Cc1ncc(C(=O)C(C)(C)C)s1.Cn1ccc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)n1.Cn1cnc2c(C(C)(C)C)cccc21.Cn1nc(C(C)(C)C)c2cccnc21.Cn1ncc2cccc(C(C)(C)C)c21.Cn1ncc2cccc(C(C)(C)C)c21.
What is the InChIKey of tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is NZVNKPFOFIQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H16N2.C12H19NO.C12H16O2.C12H18O2.2C12H16O.2C12H18.C11H15Cl.C11H12F2O2.C11H15N3.2C11H13NO.C11H19N.C11H14O2.C11H16.C10H12ClF.C10H15NOS.C10H17N.C10H14.C9H13NOS.C9H15NS.C9H15N.C8H14N2.2C8H13NS/c1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4;2*1-12(2,3)10-7-5-6-9-8-13-14(4)11(9)10;1-9(2)14-11-7-6-10(8-13-11)12(3,4)5;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-9-7-6-8-11(10(9)2)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-7-9(12)5-6-10(8)11(2,3)4;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)9-8-6-5-7-12-10(8)14(4)13-9;2*1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-9(2)12-8-6-7-10(12)11(3,4)5;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)9-11-7-4-5-12-6-8(7)13-9;1-8-6-11(5)7-9(8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-6-10-5-7(12-6)8(11)9(2,3)4;1-6-7(2)11-8(10-6)9(3,4)5;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)7-5-6-10(4)9-7;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4/h3*5-8H,1-4H3;6-9H,1-5H3;4-6H,7-8H2,1-3H3;6-8H,1-5H3;2*4-6H,7-8H2,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3;5-7H,1-4H3;2*4-7H,1-3H3;6-9H,1-5H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4-6H,1-3H3;4-6H2,1-3H3;6-7H,1-5H3;4-8H,1-3H3;5H,1-4H3;1-5H3;5-7H,1-4H3;5-6H,1-4H3;2*5H,1-4H3.
What are the key properties of tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one?
tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 4858.08 g/mol, XLogP of 82.84, 7 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butyl-1,3-benzodioxole;bis(4-tert-butyl-1,3-benzoxazole);1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole;1-tert-butyl-2,3-dimethoxybenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-1,4-dimethylpyrrole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylbenzimidazole;bis(7-tert-butyl-1-methylindazole);3-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-1-propan-2-ylpyrrole;2,2-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 159932656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).