4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate

C229H283N23O6 — CID 162181520

IUPAC4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate
SMILESCC(C)(C)c1c[nH]c(=O)c2ccccc12.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(=O)[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)=NCN=2.CC(C)(C)c1ccc2cc[nH]c(=O)c2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1nccc2ccccc12.CC1=Cc2ccc(C(C)(C)C)cc2C1.COC(=O)C1=Cc2ccc(C(C)(C)C)cc2C1.COc1ccc2cc(C(C)(C)C)cnc2c1.Cc1cc2ccc(C(C)(C)C)cc2n1C.Cn1cc2c(C(C)(C)C)cccc2n1.Cn1cc2ccc(C(C)(C)C)cc2n1.Cn1cc2cccc(C(C)(C)C)c2n1.Cn1ncc2c(C(C)(C)C)cccc21
InChIInChI=1S/C15H18O2.C14H17NO.C14H19N.C14H18.3C13H15NO.4C13H15N.4C12H16N2.3C11H14N2/c1-15(2,3)13-6-5-10-7-12(14(16)17-4)8-11(10)9-13;1-14(2,3)11-7-10-5-6-12(16-4)8-13(10)15-9-11;1-10-8-11-6-7-12(14(2,3)4)9-13(11)15(10)5;1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)10-5-4-9-6-7-14-12(15)11(9)8-10;1-13(2,3)11-8-14-12(15)10-7-5-4-6-9(10)11;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-6-5-7-11-9(10)8-13-14(11)4;1-12(2,3)10-7-5-6-9-8-14(4)13-11(9)10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h5-7,9H,8H2,1-4H3;5-9H,1-4H3;6-9H,1-5H3;5-7,9H,8H2,1-4H3;3*4-8H,1-3H3,(H,14,15);4*4-9H,1-3H3;4*5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyZPBYDDDUBZMTPM-UHFFFAOYSA-N
MW3453.94 g/mol
LogP55.37
Rot. Bonds2

About 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate

4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate (PubChem CID 162181520) has the molecular formula C229H283N23O6 and a molecular weight of 3453.94 g/mol. Its IUPAC name is 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Name4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate
PubChem CID162181520
Molecular FormulaC229H283N23O6
Molecular Weight3453.94 g/mol
Exact Mass3451.25
IUPAC Name4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate
SMILESCC(C)(C)c1c[nH]c(=O)c2ccccc12.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(=O)[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)=NCN=2.CC(C)(C)c1ccc2cc[nH]c(=O)c2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1nccc2ccccc12.CC1=Cc2ccc(C(C)(C)C)cc2C1.COC(=O)C1=Cc2ccc(C(C)(C)C)cc2C1.COc1ccc2cc(C(C)(C)C)cnc2c1.Cc1cc2ccc(C(C)(C)C)cc2n1C.Cn1cc2c(C(C)(C)C)cccc2n1.Cn1cc2ccc(C(C)(C)C)cc2n1.Cn1cc2cccc(C(C)(C)C)c2n1.Cn1ncc2c(C(C)(C)C)cccc21
InChIInChI=1S/C15H18O2.C14H17NO.C14H19N.C14H18.3C13H15NO.4C13H15N.4C12H16N2.3C11H14N2/c1-15(2,3)13-6-5-10-7-12(14(16)17-4)8-11(10)9-13;1-14(2,3)11-7-10-5-6-12(16-4)8-13(10)15-9-11;1-10-8-11-6-7-12(14(2,3)4)9-13(11)15(10)5;1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)10-5-4-9-6-7-14-12(15)11(9)8-10;1-13(2,3)11-8-14-12(15)10-7-5-4-6-9(10)11;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-6-5-7-11-9(10)8-13-14(11)4;1-12(2,3)10-7-5-6-9-8-14(4)13-11(9)10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h5-7,9H,8H2,1-4H3;5-9H,1-4H3;6-9H,1-5H3;5-7,9H,8H2,1-4H3;3*4-8H,1-3H3,(H,14,15);4*4-9H,1-3H3;4*5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyZPBYDDDUBZMTPM-UHFFFAOYSA-N
XLogP55.37
TPSA356.85 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds2
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003453.94
LogP ≤ 555.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate with MolForge

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Related Compounds

1-benzyl-5-methyl-3-propan-2-ylpyrazole;5-tert-butyl-2,3-dihydro-1-benzofuran;1-(5-tert-butyl-2-pyridinyl)-4-methylpiperazine;6-tert-butyl-1,3,3-trimethylindol-2-one;1-(3,3-dimethylbut-1-en-2-yl)-4-methoxybenzene;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N,N-dimethyl-4-propan-2-ylaniline;1-isoquinolin-1-yl-3-methylbutan-2-one;1-methyl-4-[(E)-3-methylbut-1-enyl]pyrazole;methyl 1-methyl-2-propan-2-ylindole-6-carboxylate;2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;2-propan-2-yloxyethylbenzene;2-(propan-2-yloxymethyl)pyridine
CID 157758313
8-tert-butylisoquinoline;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;1-tert-butyl-6-(1-methylpyrazol-4-yl)indole;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine;8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 160208400
1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;8-tert-butyl-2-(2-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyridine;8-tert-butylisoquinoline;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine;8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 160753487
CID 160950855
CID 160950855
N-[(4-methoxyphenyl)methyl]-3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]aniline;N-[4-methyl-3-[(5-methyl-4-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[[3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]anilino]methyl]phenyl]acetamide;N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 161741749
1,3-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;2,8-dimethyl-3,4-dihydro-1H-isoquinoline;1,2-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;1,5-dimethyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine;2,5-dimethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine;6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline;3-(2-methoxyethyl)-1-methyl-2,3-dihydroindole;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole;7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;methyl 5-fluoro-1-methyl-2,3-dihydroindole-3-carboxylate;5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine;5-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;2,3,3-trimethyl-1,4-dihydroisoquinoline;1,4,4-trimethyl-2,3-dihydroquinoline
CID 161827750
1-tert-butylbenzimidazole;4-tert-butyl-8-chloro-7-methoxy-2-pyridin-2-ylquinoline;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-6-methoxyisoquinoline;4-tert-butyl-7-methoxy-2-phenylquinoline;3-tert-butylpyridazine;2-tert-butylpyridazin-3-one;3-(5-chloro-2-propan-2-ylphenyl)-5-methyl-1H-pyrazole;1-(3,3-dimethylbutan-2-yl)naphthalene;3-methylbutylbenzene;1-(4-methyl-2-propan-2-ylphenyl)pyrrole;1-(3-piperidin-1-yl-2-propan-2-ylphenyl)ethanone;1-[2-propan-2-yl-4-(trifluoromethyl)phenyl]pyrrole
CID 162055770
7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
CID 162243737
8-tert-butyl-2-(2-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyridine;8-tert-butyl-2-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyridine;8-tert-butyl-2-(1H-indol-3-yl)imidazo[1,2-a]pyridine;8-tert-butyl-2-(3-methoxyphenyl)imidazo[1,2-a]pyridine;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 163411644
CID 163529474
CID 163529474
5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine;8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 164966650
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-methylindazole-6-carboxamide;[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methylindazol-6-yl]-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;7-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxamide;4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-indazole-6-carboxamide
CID 164986662

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate?
The IUPAC name of 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate (CID 162181520) is 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate.
What is the SMILES notation for 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate?
The canonical SMILES for 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate is CC(C)(C)c1c[nH]c(=O)c2ccccc12.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(=O)[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)=NCN=2.CC(C)(C)c1ccc2cc[nH]c(=O)c2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1nccc2ccccc12.CC1=Cc2ccc(C(C)(C)C)cc2C1.COC(=O)C1=Cc2ccc(C(C)(C)C)cc2C1.COc1ccc2cc(C(C)(C)C)cnc2c1.Cc1cc2ccc(C(C)(C)C)cc2n1C.Cn1cc2c(C(C)(C)C)cccc2n1.Cn1cc2ccc(C(C)(C)C)cc2n1.Cn1cc2cccc(C(C)(C)C)c2n1.Cn1ncc2c(C(C)(C)C)cccc21.
What is the InChIKey of 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate?
The InChIKey is ZPBYDDDUBZMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C14H17NO.C14H19N.C14H18.3C13H15NO.4C13H15N.4C12H16N2.3C11H14N2/c1-15(2,3)13-6-5-10-7-12(14(16)17-4)8-11(10)9-13;1-14(2,3)11-7-10-5-6-12(16-4)8-13(10)15-9-11;1-10-8-11-6-7-12(14(2,3)4)9-13(11)15(10)5;1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)10-5-4-9-6-7-14-12(15)11(9)8-10;1-13(2,3)11-8-14-12(15)10-7-5-4-6-9(10)11;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-6-5-7-11-9(10)8-13-14(11)4;1-12(2,3)10-7-5-6-9-8-14(4)13-11(9)10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h5-7,9H,8H2,1-4H3;5-9H,1-4H3;6-9H,1-5H3;5-7,9H,8H2,1-4H3;3*4-8H,1-3H3,(H,14,15);4*4-9H,1-3H3;4*5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3;4-7H,1-3H3,(H,12,13).
What are the key properties of 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate?
4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate has a molecular weight of 3453.94 g/mol, XLogP of 55.37, 2 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate is sourced from PubChem (CID 162181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).