6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)

C279H455Cl2F6N17O3S6 — CID 161083109

IUPAC6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)
SMILESCC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCCC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1CCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)Cc1ccsc1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(C(F)(F)F)s1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1ccnc(N2CCCC2)c1.CC(C)(C)c1cnccc1C(F)(F)F.CC(C)CCC(C)(C)C.CCC(C)C.CCCC(C)(C)C.CCCC(C)(C)C.CN1CCN(c2ncc(C(C)(C)C)cn2)CC1.CNC1CCCC1.Cc1cc(C)n(CC(C)(C)C)n1.Cc1ccc(CC(C)(C)C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccnc(C)c1.Cc1coc2ccc(C(C)(C)C)cc12.Cc1nc(CC(C)(C)C)cs1
InChIInChI=1S/C13H22N4.C13H20N2.C13H15N.C13H16O.C12H16O2.C12H14S.C12H18.C11H13NS.C11H22.C10H12F3N.C10H18N2.C10H21N.2C10H20.C9H12ClN.C9H11F3S.C9H15NS.C9H19N.C9H14S.2C9H20.C8H11ClS.2C8H10.C7H9N.2C7H16.C6H13N.C5H12/c1-13(2,3)11-9-14-12(15-10-11)17-7-5-16(4)6-8-17;1-13(2,3)11-6-7-14-12(10-11)15-8-4-5-9-15;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10-5-7-11(8-6-10)9-12(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)10-8-6-4-5-7-9-10;1-9(2,3)8-6-14-5-4-7(8)10(11,12)13;1-8-6-9(2)12(11-8)7-10(3,4)5;1-10(2,3)9-11-7-5-4-6-8-11;1-10(2,3)8-9-6-4-5-7-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-8(10)11-7;1-8(2,3)6-4-5-7(13-6)9(10,11)12;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)6-8-4-5-10-7-8;1-8(2,3)7-9(4,5)6;1-8(2)6-7-9(3,4)5;1-8(2,3)6-4-5-7(9)10-6;2*1-7-4-3-5-8(2)6-7;1-6-3-4-8-7(2)5-6;2*1-5-6-7(2,3)4;1-7-6-4-2-3-5-6;1-4-5(2)3/h9-10H,5-8H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3;4-9H,1-3H3;5-8H,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;10H,4-9H2,1-3H3;4-6H,1-3H3;6H,7H2,1-5H3;4-9H2,1-3H3;2*9H,4-8H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;6H,5H2,1-4H3;4-8H2,1-3H3;4-5,7H,6H2,1-3H3;7H2,1-6H3;8H,6-7H2,1-5H3;4-5H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3;2*5-6H2,1-4H3;6-7H,2-5H2,1H3;5H,4H2,1-3H3
InChIKeyUGDWKIIFKWMMLT-UHFFFAOYSA-N
MW4473.12 g/mol
LogP87.45
Rot. Bonds14

About 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)

6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene) (PubChem CID 161083109) has the molecular formula C279H455Cl2F6N17O3S6 and a molecular weight of 4473.12 g/mol. Its IUPAC name is 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene).

Molecular Properties

Compound Name6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)
PubChem CID161083109
Molecular FormulaC279H455Cl2F6N17O3S6
Molecular Weight4473.12 g/mol
Exact Mass4468.36
IUPAC Name6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)
SMILESCC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCCC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1CCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)Cc1ccsc1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(C(F)(F)F)s1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1ccnc(N2CCCC2)c1.CC(C)(C)c1cnccc1C(F)(F)F.CC(C)CCC(C)(C)C.CCC(C)C.CCCC(C)(C)C.CCCC(C)(C)C.CN1CCN(c2ncc(C(C)(C)C)cn2)CC1.CNC1CCCC1.Cc1cc(C)n(CC(C)(C)C)n1.Cc1ccc(CC(C)(C)C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccnc(C)c1.Cc1coc2ccc(C(C)(C)C)cc12.Cc1nc(CC(C)(C)C)cs1
InChIInChI=1S/C13H22N4.C13H20N2.C13H15N.C13H16O.C12H16O2.C12H14S.C12H18.C11H13NS.C11H22.C10H12F3N.C10H18N2.C10H21N.2C10H20.C9H12ClN.C9H11F3S.C9H15NS.C9H19N.C9H14S.2C9H20.C8H11ClS.2C8H10.C7H9N.2C7H16.C6H13N.C5H12/c1-13(2,3)11-9-14-12(15-10-11)17-7-5-16(4)6-8-17;1-13(2,3)11-6-7-14-12(10-11)15-8-4-5-9-15;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10-5-7-11(8-6-10)9-12(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)10-8-6-4-5-7-9-10;1-9(2,3)8-6-14-5-4-7(8)10(11,12)13;1-8-6-9(2)12(11-8)7-10(3,4)5;1-10(2,3)9-11-7-5-4-6-8-11;1-10(2,3)8-9-6-4-5-7-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-8(10)11-7;1-8(2,3)6-4-5-7(13-6)9(10,11)12;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)6-8-4-5-10-7-8;1-8(2,3)7-9(4,5)6;1-8(2)6-7-9(3,4)5;1-8(2,3)6-4-5-7(9)10-6;2*1-7-4-3-5-8(2)6-7;1-6-3-4-8-7(2)5-6;2*1-5-6-7(2,3)4;1-7-6-4-2-3-5-6;1-4-5(2)3/h9-10H,5-8H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3;4-9H,1-3H3;5-8H,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;10H,4-9H2,1-3H3;4-6H,1-3H3;6H,7H2,1-5H3;4-9H2,1-3H3;2*9H,4-8H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;6H,5H2,1-4H3;4-8H2,1-3H3;4-5,7H,6H2,1-3H3;7H2,1-6H3;8H,6-7H2,1-5H3;4-5H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3;2*5-6H2,1-4H3;6-7H,2-5H2,1H3;5H,4H2,1-3H3
InChIKeyUGDWKIIFKWMMLT-UHFFFAOYSA-N
XLogP87.45
TPSA193.66 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004473.12
LogP ≤ 587.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Analyze 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene) with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)
CID 158825939
1-chloro-5-propan-2-ylnaphthalene;1-chloro-6-propan-2-ylnaphthalene;1,2-dimethyl-4-propan-2-ylimidazole;5-fluoro-3-methyl-2-propan-2-yl-1-benzothiophene;1-(3-methylbutyl)naphthalene;2-methyl-6-propan-2-yl-1,3-benzothiazole;6-methyl-5-propan-2-yl-1H-pyrimidine-2,4-dione;N-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide;2-propan-2-yldibenzofuran;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N-(5-propan-2-ylnaphthalen-1-yl)acetamide;7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoro-1-(7-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)ethanone;1,3,5-trimethyl-4-propan-2-ylpyrazole
CID 161011308
5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157300984
2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;3-tert-butyl-4-methylpyridine;bis(2-tert-butyl-5-methylthiophene);1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;bis(1,3-xylene)
CID 157438856
1-chloro-3,5-difluoro-2-methylbenzene;2-chloro-1-fluoro-3,4-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;5,7-difluoro-6-methylquinoline;5,8-difluoro-6-methylquinoline;1-fluoro-4-methylbenzene;5-fluoro-6-methyl-1-benzothiophene;5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methylquinoline;7-fluoro-6-methylquinoline;8-fluoro-6-methylquinoline;6-methyl-1H-benzimidazole;6-methyl-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1-benzothiophene;6-methyl-1,3-benzoxazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indazole;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 157446652
2-chloro-1,4-difluoro-3-methylbenzene;5,7-difluoro-6-methylquinoline;1,6-dimethylbenzimidazole;1,6-dimethylindazole;1-fluoro-4-methylbenzene;7-fluoro-6-methylquinoline;6-methyl-1H-benzimidazole;6-methyl-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1-benzothiophene;6-methyl-1,3-benzoxazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 158091793
5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 158284927
bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 158962086
1-chloro-3,5-difluoro-2-methylbenzene;2-chloro-1,4-difluoro-3-methylbenzene;1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;5,7-difluoro-6-methylquinoline;5,8-difluoro-6-methylquinoline;1-fluoro-4-methylbenzene;5-fluoro-6-methyl-1H-benzimidazole;5-fluoro-6-methyl-1,3-benzothiazole;5-fluoro-6-methyl-1-benzothiophene;7-fluoro-6-methyl-1-benzothiophene;5-fluoro-6-methyl-1,3-benzoxazole;7-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-1H-indazole;5-fluoro-6-methylquinoline;7-fluoro-6-methylquinoline;8-fluoro-6-methylquinoline;6-methyl-1H-benzimidazole;6-methyl-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1-benzothiophene;6-methyl-1,3-benzoxazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indazole;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 159236491
1-chloro-3,5-difluoro-2-methylbenzene;2-chloro-1,4-difluoro-3-methylbenzene;1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;5,7-difluoro-6-methylquinoline;5,8-difluoro-6-methylquinoline;1-fluoro-4-methylbenzene;4-fluoro-5-methyl-1H-benzimidazole;5-fluoro-6-methyl-1H-benzimidazole;5-fluoro-6-methyl-1,3-benzothiazole;5-fluoro-6-methyl-1-benzothiophene;7-fluoro-6-methyl-1-benzothiophene;5-fluoro-6-methyl-1,3-benzoxazole;7-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-1H-indazole;5-fluoro-6-methylquinoline;7-fluoro-6-methylquinoline;8-fluoro-6-methylquinoline;6-methyl-1H-benzimidazole;6-methyl-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1-benzothiophene;6-methyl-1,3-benzoxazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indazole;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 160081933
5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 160640546
cumene;methane;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzothiophene;7-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-ylfuran;3-propan-2-ylfuran;6-propan-2-yl-1H-indene;7-propan-2-yl-1H-indole;3-propan-2-ylindolizine;3-propan-2-yloxolane;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;tris(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);5-propan-2-ylpyrimidine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 161048837

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)?
The IUPAC name of 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene) (CID 161083109) is 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene).
What is the SMILES notation for 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)?
The canonical SMILES for 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene) is CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCCC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1CCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)Cc1ccsc1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(C(F)(F)F)s1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1ccnc(N2CCCC2)c1.CC(C)(C)c1cnccc1C(F)(F)F.CC(C)CCC(C)(C)C.CCC(C)C.CCCC(C)(C)C.CCCC(C)(C)C.CN1CCN(c2ncc(C(C)(C)C)cn2)CC1.CNC1CCCC1.Cc1cc(C)n(CC(C)(C)C)n1.Cc1ccc(CC(C)(C)C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccnc(C)c1.Cc1coc2ccc(C(C)(C)C)cc12.Cc1nc(CC(C)(C)C)cs1.
What is the InChIKey of 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)?
The InChIKey is UGDWKIIFKWMMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4.C13H20N2.C13H15N.C13H16O.C12H16O2.C12H14S.C12H18.C11H13NS.C11H22.C10H12F3N.C10H18N2.C10H21N.2C10H20.C9H12ClN.C9H11F3S.C9H15NS.C9H19N.C9H14S.2C9H20.C8H11ClS.2C8H10.C7H9N.2C7H16.C6H13N.C5H12/c1-13(2,3)11-9-14-12(15-10-11)17-7-5-16(4)6-8-17;1-13(2,3)11-6-7-14-12(10-11)15-8-4-5-9-15;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10-5-7-11(8-6-10)9-12(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)10-8-6-4-5-7-9-10;1-9(2,3)8-6-14-5-4-7(8)10(11,12)13;1-8-6-9(2)12(11-8)7-10(3,4)5;1-10(2,3)9-11-7-5-4-6-8-11;1-10(2,3)8-9-6-4-5-7-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-8(10)11-7;1-8(2,3)6-4-5-7(13-6)9(10,11)12;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)6-8-4-5-10-7-8;1-8(2,3)7-9(4,5)6;1-8(2)6-7-9(3,4)5;1-8(2,3)6-4-5-7(9)10-6;2*1-7-4-3-5-8(2)6-7;1-6-3-4-8-7(2)5-6;2*1-5-6-7(2,3)4;1-7-6-4-2-3-5-6;1-4-5(2)3/h9-10H,5-8H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3;4-9H,1-3H3;5-8H,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;10H,4-9H2,1-3H3;4-6H,1-3H3;6H,7H2,1-5H3;4-9H2,1-3H3;2*9H,4-8H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;6H,5H2,1-4H3;4-8H2,1-3H3;4-5,7H,6H2,1-3H3;7H2,1-6H3;8H,6-7H2,1-5H3;4-5H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3;2*5-6H2,1-4H3;6-7H,2-5H2,1H3;5H,4H2,1-3H3.
What are the key properties of 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene)?
6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene) has a molecular weight of 4473.12 g/mol, XLogP of 87.45, 14 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;2-tert-butyl-6-chloropyridine;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)thiophene;bis(2,2-dimethylpentane);2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;1-(2,2-dimethylpropyl)-4-methylbenzene;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;3-(2,2-dimethylpropyl)thiophene;2,4-dimethylpyridine;2-methylbutane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;2,2,5-trimethylhexane;bis(1,3-xylene) is sourced from PubChem (CID 161083109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).