1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole

C254H407N17O2S2 — CID 157077113

IUPAC1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole
SMILESCC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccc2cc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)cc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)n1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1cncc(C(C)(C)C)c1.Cc1c(C(C)(C)C)n(C)c2c(C)cc(C(C)(C)C)cc12.Cc1cc(C(C)(C)C)c(C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)nc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)nnc1C(C)(C)C.Cn1c(C(C)(C)C)cc2c(C(C)(C)C)cccc21.Cn1c(C(C)(C)C)cc2ccc(C(C)(C)C)cc21.Cn1c(C(C)(C)C)ccc1C(C)(C)C.Cn1c(C(C)(C)C)cnc1C(C)(C)C.Cn1nc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H29N.2C17H25N.2C16H22O.C16H26.C15H25N.C14H22.C13H22N2.C13H21N.C13H23N.2C13H21N.2C12H22N2.C12H20N2.C12H20S.C11H19NS/c1-12-10-14(18(3,4)5)11-15-13(2)17(19(6,7)8)20(9)16(12)15;1-16(2,3)13-9-8-12-10-15(17(4,5)6)18(7)14(12)11-13;1-16(2,3)13-9-8-10-14-12(13)11-15(18(14)7)17(4,5)6;1-15(2,3)12-7-8-13-11(9-12)10-14(17-13)16(4,5)6;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-11-9-14(16(6,7)8)12(2)10-13(11)15(3,4)5;1-10-9-12(14(3,4)5)16-11(2)13(10)15(6,7)8;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-8-10(12(2,3)4)14-15-11(9)13(5,6)7;1-12(2,3)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-8-9-11(14(10)7)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;1-11(2,3)9-8-13-10(14(9)7)12(4,5)6;1-11(2,3)9-8-10(12(4,5)6)14(7)13-9;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6/h10-11H,1-9H3;2*8-11H,1-7H3;2*7-10H,1-6H3;9-10H,1-8H3;9H,1-8H3;7-10H,1-6H3;8H,1-7H3;7-9H,1-6H3;8-9H,1-7H3;2*7-9H,1-6H3;2*8H,1-7H3;7-8H,1-6H3;7-8H,1-6H3;7H,1-6H3
InChIKeyADCFCEMJCCYDKZ-UHFFFAOYSA-N
MW3795.30 g/mol
LogP73.68
Rot. Bonds

About 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole

1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole (PubChem CID 157077113) has the molecular formula C254H407N17O2S2 and a molecular weight of 3795.30 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole.

Molecular Properties

Compound Name1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole
PubChem CID157077113
Molecular FormulaC254H407N17O2S2
Molecular Weight3795.30 g/mol
Exact Mass3792.17
IUPAC Name1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole
SMILESCC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccc2cc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)cc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)n1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1cncc(C(C)(C)C)c1.Cc1c(C(C)(C)C)n(C)c2c(C)cc(C(C)(C)C)cc12.Cc1cc(C(C)(C)C)c(C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)nc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)nnc1C(C)(C)C.Cn1c(C(C)(C)C)cc2c(C(C)(C)C)cccc21.Cn1c(C(C)(C)C)cc2ccc(C(C)(C)C)cc21.Cn1c(C(C)(C)C)ccc1C(C)(C)C.Cn1c(C(C)(C)C)cnc1C(C)(C)C.Cn1nc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H29N.2C17H25N.2C16H22O.C16H26.C15H25N.C14H22.C13H22N2.C13H21N.C13H23N.2C13H21N.2C12H22N2.C12H20N2.C12H20S.C11H19NS/c1-12-10-14(18(3,4)5)11-15-13(2)17(19(6,7)8)20(9)16(12)15;1-16(2,3)13-9-8-12-10-15(17(4,5)6)18(7)14(12)11-13;1-16(2,3)13-9-8-10-14-12(13)11-15(18(14)7)17(4,5)6;1-15(2,3)12-7-8-13-11(9-12)10-14(17-13)16(4,5)6;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-11-9-14(16(6,7)8)12(2)10-13(11)15(3,4)5;1-10-9-12(14(3,4)5)16-11(2)13(10)15(6,7)8;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-8-10(12(2,3)4)14-15-11(9)13(5,6)7;1-12(2,3)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-8-9-11(14(10)7)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;1-11(2,3)9-8-13-10(14(9)7)12(4,5)6;1-11(2,3)9-8-10(12(4,5)6)14(7)13-9;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6/h10-11H,1-9H3;2*8-11H,1-7H3;2*7-10H,1-6H3;9-10H,1-8H3;9H,1-8H3;7-10H,1-6H3;8H,1-7H3;7-9H,1-6H3;8-9H,1-7H3;2*7-9H,1-6H3;2*8H,1-7H3;7-8H,1-6H3;7-8H,1-6H3;7H,1-6H3
InChIKeyADCFCEMJCCYDKZ-UHFFFAOYSA-N
XLogP73.68
TPSA197.65 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003795.30
LogP ≤ 573.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 158789828
N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 159055312
CID 159357888
CID 159357888
3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate
CID 160849399
4-(3,4-difluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one;6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylphenyl)furan-2-one;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 161013348
CID 161163738
CID 161163738
2-tert-butyl-5-propan-2-ylfuran;7,8-difluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;8-fluoro-2-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-fluoro-2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole;7-fluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-methyl-5-propan-2-yl-2-(trifluoromethyl)thiophene;(5-propan-2-yl-2-pyridinyl) trifluoromethanesulfonate;2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene;5-propan-2-yl-2-(trifluoromethyl)-2,3-dihydro-1-benzofuran;1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)thiophene
CID 161498121
12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264
2-(5-tert-butyl-2-methylbenzimidazol-1-yl)-N,N-dimethylethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzofuran-3-yl)ethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzothiophen-3-yl)ethanamine;N,N-dimethyl-1-(7-propan-2-yl-1,3-dihydro-2-benzothiophen-4-yl)piperidin-4-amine;N,N-dimethyl-1-(4-propan-2-yl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-7-yl)piperidin-4-amine;N,N-dimethyl-2-(5-propan-2-ylimidazo[4,5-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylindol-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-[5-propan-2-yl-2-(trifluoromethyl)benzimidazol-1-yl]ethanamine
CID 167592122
1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 167703604
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 57958245
2-[2-[3,6-Bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole
CID 57958355

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole?
The IUPAC name of 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole (CID 157077113) is 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole.
What is the SMILES notation for 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole?
The canonical SMILES for 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole is CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccc2cc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)cc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)n1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1cncc(C(C)(C)C)c1.Cc1c(C(C)(C)C)n(C)c2c(C)cc(C(C)(C)C)cc12.Cc1cc(C(C)(C)C)c(C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)nc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)nnc1C(C)(C)C.Cn1c(C(C)(C)C)cc2c(C(C)(C)C)cccc21.Cn1c(C(C)(C)C)cc2ccc(C(C)(C)C)cc21.Cn1c(C(C)(C)C)ccc1C(C)(C)C.Cn1c(C(C)(C)C)cnc1C(C)(C)C.Cn1nc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole?
The InChIKey is ADCFCEMJCCYDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N.2C17H25N.2C16H22O.C16H26.C15H25N.C14H22.C13H22N2.C13H21N.C13H23N.2C13H21N.2C12H22N2.C12H20N2.C12H20S.C11H19NS/c1-12-10-14(18(3,4)5)11-15-13(2)17(19(6,7)8)20(9)16(12)15;1-16(2,3)13-9-8-12-10-15(17(4,5)6)18(7)14(12)11-13;1-16(2,3)13-9-8-10-14-12(13)11-15(18(14)7)17(4,5)6;1-15(2,3)12-7-8-13-11(9-12)10-14(17-13)16(4,5)6;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-11-9-14(16(6,7)8)12(2)10-13(11)15(3,4)5;1-10-9-12(14(3,4)5)16-11(2)13(10)15(6,7)8;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-8-10(12(2,3)4)14-15-11(9)13(5,6)7;1-12(2,3)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-8-9-11(14(10)7)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;1-11(2,3)9-8-13-10(14(9)7)12(4,5)6;1-11(2,3)9-8-10(12(4,5)6)14(7)13-9;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6/h10-11H,1-9H3;2*8-11H,1-7H3;2*7-10H,1-6H3;9-10H,1-8H3;9H,1-8H3;7-10H,1-6H3;8H,1-7H3;7-9H,1-6H3;8-9H,1-7H3;2*7-9H,1-6H3;2*8H,1-7H3;7-8H,1-6H3;7-8H,1-6H3;7H,1-6H3.
What are the key properties of 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole?
1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole has a molecular weight of 3795.30 g/mol, XLogP of 73.68, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole is sourced from PubChem (CID 157077113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).