1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole

C211H305N47O3S3 — CID 159701968

IUPAC1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole
SMILESCC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1ccnnn1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnncn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncncn1.CC(C)(C)c1nn[nH]n1.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1scc2ccccc12.CC(C)(C)n1ccnn1.CC(C)(C)n1cnnn1
InChIInChI=1S/2C12H14O.C12H16O.3C12H14S.3C9H13N.6C8H12N2.6C7H11N3.2C6H11N3.2C5H10N4/c1-12(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;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-9-10-5-8-6;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;1-7(2,3)6-4-5-8-10-9-6;1-6(2,3)9-5-4-7-8-9;1-6(2,3)5-4-7-9-8-5;1-5(2,3)9-4-6-7-8-9;1-5(2,3)4-6-8-9-7-4/h2*4-8H,1-3H3;4-7,11H,8H2,1-3H3;3*4-8H,1-3H3;3*4-7H,1-3H3;6*4-6H,1-3H3;6*4-5H,1-3H3;4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4H,1-3H3;1-3H3,(H,6,7,8,9)
InChIKeyMXSSFCRYCSPWPS-UHFFFAOYSA-N
MW3644.29 g/mol
LogP50.95
Rot. Bonds

About 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole

1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole (PubChem CID 159701968) has the molecular formula C211H305N47O3S3 and a molecular weight of 3644.29 g/mol. Its IUPAC name is 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole.

Molecular Properties

Compound Name1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole
PubChem CID159701968
Molecular FormulaC211H305N47O3S3
Molecular Weight3644.29 g/mol
Exact Mass3641.43
IUPAC Name1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole
SMILESCC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1ccnnn1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnncn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncncn1.CC(C)(C)c1nn[nH]n1.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1scc2ccccc12.CC(C)(C)n1ccnn1.CC(C)(C)n1cnnn1
InChIInChI=1S/2C12H14O.C12H16O.3C12H14S.3C9H13N.6C8H12N2.6C7H11N3.2C6H11N3.2C5H10N4/c1-12(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;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-9-10-5-8-6;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;1-7(2,3)6-4-5-8-10-9-6;1-6(2,3)9-5-4-7-8-9;1-6(2,3)5-4-7-9-8-5;1-5(2,3)9-4-6-7-8-9;1-5(2,3)4-6-8-9-7-4/h2*4-8H,1-3H3;4-7,11H,8H2,1-3H3;3*4-8H,1-3H3;3*4-7H,1-3H3;6*4-6H,1-3H3;6*4-5H,1-3H3;4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4H,1-3H3;1-3H3,(H,6,7,8,9)
InChIKeyMXSSFCRYCSPWPS-UHFFFAOYSA-N
XLogP50.95
TPSA631.22 Ų
H-Bond Donors2
H-Bond Acceptors51
Rotatable Bonds
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003644.29
LogP ≤ 550.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1051

Analyze 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole with MolForge

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Launch Full Analysis

Related Compounds

2,2-Difluoro-4-methyl-1,3-benzodioxole;5,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylpyrazolo[4,5-c]pyridine;2,3-dimethylthiophene;3-methylfuran;3-methylimidazo[1,2-a]pyridine;1-methylindazole;8-methyl-[1,2,4]triazolo[1,5-a]pyridine;2,3,5-trimethylfuran;1,2-xylene
CID 160047838
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
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157070988
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
4-[4-(1-Dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine;4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine;2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 157116829
4-[4-(4-Dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;2-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 157140845
2-[4-(4-Dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 157142213
2-[4-(1-Dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine;2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine;4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine;4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 157149757
4-[4-(4-Dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-3-ylphenyl)pyrimidine;2-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 157171552
CID 157174322
CID 157174322
1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,3-ditert-butylfuran;3,4-ditert-butylfuran;1,4-ditert-butylpyrazole;1,5-ditert-butylpyrazole;3,5-ditert-butylpyridazine;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,4-ditert-butyl-3H-pyrrole;3,5-ditert-butyl-2H-pyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
CID 157182796

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole?
The IUPAC name of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole (CID 159701968) is 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole.
What is the SMILES notation for 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole?
The canonical SMILES for 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole is CC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1ccnnn1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnncn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncncn1.CC(C)(C)c1nn[nH]n1.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1scc2ccccc12.CC(C)(C)n1ccnn1.CC(C)(C)n1cnnn1.
What is the InChIKey of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole?
The InChIKey is MXSSFCRYCSPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O.C12H16O.3C12H14S.3C9H13N.6C8H12N2.6C7H11N3.2C6H11N3.2C5H10N4/c1-12(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;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-9-10-5-8-6;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;1-7(2,3)6-4-5-8-10-9-6;1-6(2,3)9-5-4-7-8-9;1-6(2,3)5-4-7-9-8-5;1-5(2,3)9-4-6-7-8-9;1-5(2,3)4-6-8-9-7-4/h2*4-8H,1-3H3;4-7,11H,8H2,1-3H3;3*4-8H,1-3H3;3*4-7H,1-3H3;6*4-6H,1-3H3;6*4-5H,1-3H3;4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4H,1-3H3;1-3H3,(H,6,7,8,9).
What are the key properties of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole?
1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole has a molecular weight of 3644.29 g/mol, XLogP of 50.95, 0 rotatable bonds, 2 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;4-tert-butyltriazine;5-tert-butyltriazine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;4-tert-butyl-2H-triazole is sourced from PubChem (CID 159701968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).