1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine

C172H239N25O5S6 — CID 160806701

IUPAC1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
SMILESCC.CC.CC(C)(C)C1=CS(=O)(=O)C=C1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1cnns1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1csnn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncncn1.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1scc2ccccc12.CC(C)(C)n1ccc2ccccc21.CC(C)c1ccnnn1.CC(C)c1cnncn1.[H][H].[H][H]
InChIInChI=1S/3C12H15N.3C12H14O.3C12H14S.C8H12O2S.4C7H11N3.2C6H9N3.2C6H10N2S.2C2H6.2H2/c1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;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)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2,3)7-4-5-11(9,10)6-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-8-5-9-10-6;1-7(2,3)6-4-8-10-9-5-6;1-7(2,3)6-8-4-5-9-10-6;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-4-7-9-8-6;1-6(2,3)5-4-9-8-7-5;1-6(2,3)5-4-7-8-9-5;2*1-2;;/h4-9H,1-3H3;2*4-8,13H,1-3H3;6*4-8H,1-3H3;4-6H,1-3H3;4*4-5H,1-3H3;2*3-5H,1-2H3;2*4H,1-3H3;2*1-2H3;2*1H
InChIKeySDUAZYYXYWDKSE-UHFFFAOYSA-N
MW2929.38 g/mol
LogP48.85
Rot. Bonds2

About 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine

1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine (PubChem CID 160806701) has the molecular formula C172H239N25O5S6 and a molecular weight of 2929.38 g/mol. Its IUPAC name is 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine.

Molecular Properties

Compound Name1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
PubChem CID160806701
Molecular FormulaC172H239N25O5S6
Molecular Weight2929.38 g/mol
Exact Mass2926.75
IUPAC Name1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
SMILESCC.CC.CC(C)(C)C1=CS(=O)(=O)C=C1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1cnns1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1csnn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncncn1.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1scc2ccccc12.CC(C)(C)n1ccc2ccccc21.CC(C)c1ccnnn1.CC(C)c1cnncn1.[H][H].[H][H]
InChIInChI=1S/3C12H15N.3C12H14O.3C12H14S.C8H12O2S.4C7H11N3.2C6H9N3.2C6H10N2S.2C2H6.2H2/c1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;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)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2,3)7-4-5-11(9,10)6-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-8-5-9-10-6;1-7(2,3)6-4-8-10-9-5-6;1-7(2,3)6-8-4-5-9-10-6;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-4-7-9-8-6;1-6(2,3)5-4-9-8-7-5;1-6(2,3)5-4-7-8-9-5;2*1-2;;/h4-9H,1-3H3;2*4-8,13H,1-3H3;6*4-8H,1-3H3;4-6H,1-3H3;4*4-5H,1-3H3;2*3-5H,1-2H3;2*4H,1-3H3;2*1-2H3;2*1H
InChIKeySDUAZYYXYWDKSE-UHFFFAOYSA-N
XLogP48.85
TPSA393.65 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds2
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002929.38
LogP ≤ 548.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Analyze 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine with MolForge

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Related Compounds

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N,N-dimethyl-5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 158286996
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N,N-dimethyl-5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3,3-dimethyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 158732130
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
1-benzofuran;1-benzothiophene;furo[2,3-b]pyridine;furo[2,3-c]pyridazine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;bis(imidazo[1,2-a]pyrazine);imidazo[1,2-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;5H-pyrrolo[3,2-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridazine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thieno[2,3-d]pyridazine
CID 157053356
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157054861
methane;bis(2-propan-2-ylcyclopenta-1,3-diene);2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-4H-imidazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;4-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;1-propan-2-ylpyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;bis(4-propan-2-yl-2H-triazole)
CID 157055801
1-[7-Amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157057792
1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;pyrazolo[1,5-a]pyridine;1H-pyrazolo[3,4-b]pyrazine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrazolo[3,4-d]pyrimidine;1H-pyrazolo[4,3-d]pyrimidine;5H-pyrrolo[2,3-b]pyrazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-triazolo[4,5-b]pyrazine;2H-triazolo[4,5-b]pyridine;2H-triazolo[4,5-c]pyridine;2H-triazolo[4,5-d]pyrimidine
CID 157069338
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
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
5-methyl-2H-benzotriazole;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;3-methylimidazo[4,5-c]pyridin-4-amine;6-methyl-3H-imidazo[4,5-c]pyridine;6-methyl-1H-indazole;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;bis(5-methyl-1H-pyrazolo[5,4-c]pyridine);6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
CID 157107655
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
The IUPAC name of 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine (CID 160806701) is 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine.
What is the SMILES notation for 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
The canonical SMILES for 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine is CC.CC.CC(C)(C)C1=CS(=O)(=O)C=C1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1cnns1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1csnn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncncn1.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1scc2ccccc12.CC(C)(C)n1ccc2ccccc21.CC(C)c1ccnnn1.CC(C)c1cnncn1.[H][H].[H][H].
What is the InChIKey of 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
The InChIKey is SDUAZYYXYWDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15N.3C12H14O.3C12H14S.C8H12O2S.4C7H11N3.2C6H9N3.2C6H10N2S.2C2H6.2H2/c1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;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)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2,3)7-4-5-11(9,10)6-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-8-5-9-10-6;1-7(2,3)6-4-8-10-9-5-6;1-7(2,3)6-8-4-5-9-10-6;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-4-7-9-8-6;1-6(2,3)5-4-9-8-7-5;1-6(2,3)5-4-7-8-9-5;2*1-2;;/h4-9H,1-3H3;2*4-8,13H,1-3H3;6*4-8H,1-3H3;4-6H,1-3H3;4*4-5H,1-3H3;2*3-5H,1-2H3;2*4H,1-3H3;2*1-2H3;2*1H.
What are the key properties of 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine has a molecular weight of 2929.38 g/mol, XLogP of 48.85, 2 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine is sourced from PubChem (CID 160806701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).