1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene

C203H304N10O3S3 — CID 157374476

IUPAC1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2c(c1)C=CC2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(C)Cn1cc(C(C)(C)C)cn1.CC1CCC(C(C)(C)C)CC1.Cc1csc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C14H18N2.C13H15N.C13H18.C13H16.C12H16O.C12H14O.C12H14S.C11H20N2.C11H22.C10H8.C10H20.C9H7N.C9H15N.C9H19N.C9H14S.C8H12N2.4C5H12.C4H4O.C4H4S/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)7-13-8-10(6-12-13)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)10-7-5-4-6-8-10;1-7-5-8(10-6-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;4*1-5(2,3)4;2*1-2-4-5-3-1/h4-9,11H,10H2,1-3H3;4-9H,1-3H3;7-9H,4-6H2,1-3H3;4,6-9H,5H2,1-3H3;4-5,8H,6-7H2,1-3H3;2*4-8H,1-3H3;6,8-9H,7H2,1-5H3;9-10H,5-8H2,1-4H3;1-8H;9H,4-8H2,1-3H3;1-7H;5-7H,1-4H3;4-8H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;4*1-4H3;2*1-4H
InChIKeyBKDSPUBBOPTTQN-UHFFFAOYSA-N
MW3028.93 g/mol
LogP60.98
Rot. Bonds4

About 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene

1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene (PubChem CID 157374476) has the molecular formula C203H304N10O3S3 and a molecular weight of 3028.93 g/mol. Its IUPAC name is 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene.

Molecular Properties

Compound Name1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene
PubChem CID157374476
Molecular FormulaC203H304N10O3S3
Molecular Weight3028.93 g/mol
Exact Mass3026.31
IUPAC Name1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2c(c1)C=CC2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(C)Cn1cc(C(C)(C)C)cn1.CC1CCC(C(C)(C)C)CC1.Cc1csc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C14H18N2.C13H15N.C13H18.C13H16.C12H16O.C12H14O.C12H14S.C11H20N2.C11H22.C10H8.C10H20.C9H7N.C9H15N.C9H19N.C9H14S.C8H12N2.4C5H12.C4H4O.C4H4S/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)7-13-8-10(6-12-13)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)10-7-5-4-6-8-10;1-7-5-8(10-6-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;4*1-5(2,3)4;2*1-2-4-5-3-1/h4-9,11H,10H2,1-3H3;4-9H,1-3H3;7-9H,4-6H2,1-3H3;4,6-9H,5H2,1-3H3;4-5,8H,6-7H2,1-3H3;2*4-8H,1-3H3;6,8-9H,7H2,1-5H3;9-10H,5-8H2,1-4H3;1-8H;9H,4-8H2,1-3H3;1-7H;5-7H,1-4H3;4-8H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;4*1-4H3;2*1-4H
InChIKeyBKDSPUBBOPTTQN-UHFFFAOYSA-N
XLogP60.98
TPSA130.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003028.93
LogP ≤ 560.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene with MolForge

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Related Compounds

5-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-benzimidazole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1H-indole;5-tert-butylindolizine;5-tert-butylisoquinoline;2-tert-butylpyrimidine;4-tert-butylpyrimidine;6-tert-butylquinoxaline;2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyrazine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-c]pyridine;2-tert-butylthieno[2,3-b]pyridine;7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;4-methylpyridazine;2-methylthieno[2,3-c]pyridine
CID 158432789
5-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-benzimidazole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1H-indole;5-tert-butylindolizine;5-tert-butylisoquinoline;2-tert-butylpyrimidine;4-tert-butylpyrimidine;6-tert-butylquinoxaline;2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyrazine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-c]pyridine;2-tert-butylthieno[2,3-b]pyridine;7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;4-methylpyridazine;2-methyl-[1,3]thiazolo[5,4-c]pyridine
CID 162020169
tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;bis(1-tert-butylcyclopenta-1,3-diene);tert-butylcyclopentane;3-tert-butylfuran;2-tert-butylimidazo[1,2-a]pyridine;2-tert-butylimidazo[1,2-b]pyridazine;2-tert-butyl-1H-imidazole;4-tert-butyloxane;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;bis(2-tert-butylpyrazolo[1,5-a]pyridine);3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene
CID 165104121
tert-butylbenzene;6-tert-butyl-1-benzothiophene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);3-tert-butyl-5-chloropyridine;1-tert-butyl-3-cyclopropylbenzene;1-tert-butyl-3-(difluoromethyl)benzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;5-tert-butyl-2-methylpyridine;1-tert-butyl-3-methylsulfanylbenzene;1-(3-tert-butylphenyl)ethanone;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 159591985
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butylcyclopenta-1,3-diene;5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;2-tert-butyl-1,3-dimethylcyclopenta-1,3-diene;bis(4-tert-butyl-3,5-dimethyl-2H-pyrrole);4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-1-methoxy-2-methylbenzene;2-tert-butyl-3-methylcyclopenta-1,3-diene;3-tert-butyl-1-methylcyclopenta-1,3-diene;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;1-(4-tert-butylphenyl)piperidine;5-tert-butyl-2-piperidin-1-ylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;tris(4-tert-butyl-2H-pyrrole);3-tert-butylthiophene
CID 158975884
2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylquinazoline;4-tert-butylquinazoline;2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline;5-tert-butyl-1H-1,2,4-triazole
CID 157378167
2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline
CID 158320306
1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
CID 159271279
1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene
CID 159904368
1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline
CID 165071013
2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;bis(1-tert-butylphthalazine);2-tert-butylquinazoline;4-tert-butylquinazoline;2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline
CID 167535046
4-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;3-tert-butyl-2H-indazole;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methylindole;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;4-tert-butyl-2-(2-piperidin-2-ylethyl)pyridine;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 159075145

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene?
The IUPAC name of 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene (CID 157374476) is 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene.
What is the SMILES notation for 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene?
The canonical SMILES for 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2c(c1)C=CC2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(C)Cn1cc(C(C)(C)C)cn1.CC1CCC(C(C)(C)C)CC1.Cc1csc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccoc1.c1ccsc1.
What is the InChIKey of 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene?
The InChIKey is BKDSPUBBOPTTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C13H15N.C13H18.C13H16.C12H16O.C12H14O.C12H14S.C11H20N2.C11H22.C10H8.C10H20.C9H7N.C9H15N.C9H19N.C9H14S.C8H12N2.4C5H12.C4H4O.C4H4S/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)7-13-8-10(6-12-13)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)10-7-5-4-6-8-10;1-7-5-8(10-6-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;4*1-5(2,3)4;2*1-2-4-5-3-1/h4-9,11H,10H2,1-3H3;4-9H,1-3H3;7-9H,4-6H2,1-3H3;4,6-9H,5H2,1-3H3;4-5,8H,6-7H2,1-3H3;2*4-8H,1-3H3;6,8-9H,7H2,1-5H3;9-10H,5-8H2,1-4H3;1-8H;9H,4-8H2,1-3H3;1-7H;5-7H,1-4H3;4-8H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;4*1-4H3;2*1-4H.
What are the key properties of 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene?
1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene has a molecular weight of 3028.93 g/mol, XLogP of 60.98, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene is sourced from PubChem (CID 157374476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).