6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole

C212H337N19O4S4 — CID 157120445

IUPAC6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc2c(C(C)(C)C)c[nH]c2c1.CC(C)(C)c1ccc2c(C(C)(C)C)coc2c1.CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.CC(C)C1=CCC(C(C)C)CC1.CC(C)C1CCC(C(C)C)CC1.CC(C)N1CCN(C(C)C)C1=O.CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc2ccc(C(C)(C)C)cc2[nH]1.CC(C)c1cc2cccc(C(C)(C)C)c2[nH]1.CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.CC(C)c1cn(C(C)C)cn1.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc2ccc(C(C)(C)C)cc2o1.CC(C)c1nc2ccc(C(C)(C)C)cc2s1
InChIInChI=1S/C16H23N.C16H22O.C16H22S.2C15H21N.C14H19NO.C14H19NS.C12H24.C12H22.C10H17N.C10H16S.C9H18N2O.3C9H16N2.C9H15NO.C9H15NS.C8H15N3/c3*1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11;1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;1-10(2)13-9-11-7-6-8-12(14(11)16-13)15(3,4)5;2*1-9(2)13-15-11-7-6-10(14(3,4)5)8-12(11)16-13;2*1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)10-5-6-11(8(3)4)9(10)12;1-7(2)9-5-11(6-10-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-10-9(11-8)7(3)4;1-5(2)7-9-8(6(3)4)11-10-7/h7-10,17H,1-6H3;2*7-10H,1-6H3;2*6-10,16H,1-5H3;2*6-9H,1-5H3;9-12H,5-8H2,1-4H3;5,9-10,12H,6-8H2,1-4H3;5-9H,1-4H3;5-8H,1-4H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3,(H,10,11);2*5-7H,1-4H3;5-6H,1-4H3,(H,9,10,11)
InChIKeyAHXFCFZPPFKMGU-UHFFFAOYSA-N
MW3344.42 g/mol
LogP66.55
Rot. Bonds26

About 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole

6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole (PubChem CID 157120445) has the molecular formula C212H337N19O4S4 and a molecular weight of 3344.42 g/mol. Its IUPAC name is 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole
PubChem CID157120445
Molecular FormulaC212H337N19O4S4
Molecular Weight3344.42 g/mol
Exact Mass3341.56
IUPAC Name6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc2c(C(C)(C)C)c[nH]c2c1.CC(C)(C)c1ccc2c(C(C)(C)C)coc2c1.CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.CC(C)C1=CCC(C(C)C)CC1.CC(C)C1CCC(C(C)C)CC1.CC(C)N1CCN(C(C)C)C1=O.CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc2ccc(C(C)(C)C)cc2[nH]1.CC(C)c1cc2cccc(C(C)(C)C)c2[nH]1.CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.CC(C)c1cn(C(C)C)cn1.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc2ccc(C(C)(C)C)cc2o1.CC(C)c1nc2ccc(C(C)(C)C)cc2s1
InChIInChI=1S/C16H23N.C16H22O.C16H22S.2C15H21N.C14H19NO.C14H19NS.C12H24.C12H22.C10H17N.C10H16S.C9H18N2O.3C9H16N2.C9H15NO.C9H15NS.C8H15N3/c3*1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11;1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;1-10(2)13-9-11-7-6-8-12(14(11)16-13)15(3,4)5;2*1-9(2)13-15-11-7-6-10(14(3,4)5)8-12(11)16-13;2*1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)10-5-6-11(8(3)4)9(10)12;1-7(2)9-5-11(6-10-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-10-9(11-8)7(3)4;1-5(2)7-9-8(6(3)4)11-10-7/h7-10,17H,1-6H3;2*7-10H,1-6H3;2*6-10,16H,1-5H3;2*6-9H,1-5H3;9-12H,5-8H2,1-4H3;5,9-10,12H,6-8H2,1-4H3;5-9H,1-4H3;5-8H,1-4H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3,(H,10,11);2*5-7H,1-4H3;5-6H,1-4H3,(H,9,10,11)
InChIKeyAHXFCFZPPFKMGU-UHFFFAOYSA-N
XLogP66.55
TPSA283.58 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003344.42
LogP ≤ 566.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole with MolForge

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Related Compounds

N-(1,5-dimethylbenzimidazol-2-yl)acetamide;N-(1,5-dimethylbenzimidazol-2-yl)methanesulfonamide;1,3-dimethyl-5-(trifluoromethyl)benzene;2-methyl-1H-benzimidazole;N-(6-methyl-1H-benzimidazol-2-yl)acetamide;N-(6-methyl-1H-benzimidazol-2-yl)methanesulfonamide;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;N-(5-methyl-1,3-benzothiazol-2-yl)methanesulfonamide;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;N-(5-methyl-1,3-benzoxazol-2-yl)acetamide;N-(5-methyl-1,3-benzoxazol-2-yl)methanesulfonamide;3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1H-indole
CID 157397906
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
bis(N-(1,5-dimethylbenzimidazol-2-yl)acetamide);1,3-dimethyl-5-(trifluoromethyl)benzene;2-methyl-1H-benzimidazole;bis(N-(6-methyl-1H-benzimidazol-2-yl)acetamide);3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;bis(N-(5-methyl-1,3-benzothiazol-2-yl)acetamide);3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;bis(N-(5-methyl-1,3-benzoxazol-2-yl)acetamide);3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1H-indole
CID 160634765
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butyl-3H-pyrrole;3-tert-butylquinoline;6-tert-butylquinoline;5-tert-butyl-4H-triazole;2-(2,2-dimethylpropyl)pyridine;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165077137
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-[5-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-1-(1,3-thiazol-2-yl)indazol-6-yl]-1,3-benzoxazole
CID 141140039
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
CID 141209815
2-[6-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-7-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141279408
5-(1H-benzimidazol-2-yl)-7a-(1-benzofuran-2-yl)-1-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-5-[6-(furan-2-yl)-5-thiophen-2-yl-1,2,3-benzothiadiazol-4-yl]-4-[3-(1H-imidazol-2-yl)-5-(1H-indol-2-yl)-3a-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-7-pyrazin-2-yl-5-(1H-pyrazol-3-yl)-6-pyridazin-3-yl-2-pyridin-2-yl-2-pyrimidin-2-yl-7a-(1H-pyrrol-2-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)-1-(1H-1,2,4-triazol-3-yl)-2-(1H-triazol-4-yl)benzo[c][1,2,5]thiadiazol-4-yl]-6-(1H-indazol-3-yl)-7-thieno[3,2-b]pyridin-6-ylbenzo[c][1,2,5]oxadiazole
CID 141290183
2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141358980
2-[6-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(furan-2-yl)-3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-thiophen-2-yl-4H-pyridin-4-yl]-1H-indole
CID 141420395
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;cinnoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydrobenzo[g]quinoline;1,2,3,4-tetrahydrocinnoline;1,2,3,4-tetrahydroquinazoline;bis(1,2,3,4-tetrahydroquinoline)
CID 157055905

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole (CID 157120445) is 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole is CC(C)(C)c1ccc2c(C(C)(C)C)c[nH]c2c1.CC(C)(C)c1ccc2c(C(C)(C)C)coc2c1.CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.CC(C)C1=CCC(C(C)C)CC1.CC(C)C1CCC(C(C)C)CC1.CC(C)N1CCN(C(C)C)C1=O.CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc2ccc(C(C)(C)C)cc2[nH]1.CC(C)c1cc2cccc(C(C)(C)C)c2[nH]1.CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.CC(C)c1cn(C(C)C)cn1.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc2ccc(C(C)(C)C)cc2o1.CC(C)c1nc2ccc(C(C)(C)C)cc2s1.
What is the InChIKey of 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole?
The InChIKey is AHXFCFZPPFKMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C16H22O.C16H22S.2C15H21N.C14H19NO.C14H19NS.C12H24.C12H22.C10H17N.C10H16S.C9H18N2O.3C9H16N2.C9H15NO.C9H15NS.C8H15N3/c3*1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11;1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;1-10(2)13-9-11-7-6-8-12(14(11)16-13)15(3,4)5;2*1-9(2)13-15-11-7-6-10(14(3,4)5)8-12(11)16-13;2*1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)10-5-6-11(8(3)4)9(10)12;1-7(2)9-5-11(6-10-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-10-9(11-8)7(3)4;1-5(2)7-9-8(6(3)4)11-10-7/h7-10,17H,1-6H3;2*7-10H,1-6H3;2*6-10,16H,1-5H3;2*6-9H,1-5H3;9-12H,5-8H2,1-4H3;5,9-10,12H,6-8H2,1-4H3;5-9H,1-4H3;5-8H,1-4H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3,(H,10,11);2*5-7H,1-4H3;5-6H,1-4H3,(H,9,10,11).
What are the key properties of 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole?
6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole has a molecular weight of 3344.42 g/mol, XLogP of 66.55, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 157120445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).