1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole

C139H184N18O6S3 — CID 159556507

IUPAC1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)OCC(=O)N2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2scnc2c1.O=C1COc2ccccc2N1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2scnc2c1
InChIInChI=1S/2C12H15NO2.4C11H14N2.2C11H13NS.C8H7NO2.2C7H6N2.C7H5NS.4C5H12/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)8-4-5-9-10(6-8)15-7-11(14)13-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;4*1-5(2,3)4/h2*4-6H,7H2,1-3H3,(H,13,14);4*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;1-4H,5H2,(H,9,10);2*1-5H,(H,8,9);1-5H;4*1-4H3
InChIKeyMGBCBDKCYNPYBH-UHFFFAOYSA-N
MW2299.32 g/mol
LogP37.91
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole

1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole (PubChem CID 159556507) has the molecular formula C139H184N18O6S3 and a molecular weight of 2299.32 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole
PubChem CID159556507
Molecular FormulaC139H184N18O6S3
Molecular Weight2299.32 g/mol
Exact Mass2297.38
IUPAC Name1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)OCC(=O)N2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2scnc2c1.O=C1COc2ccccc2N1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2scnc2c1
InChIInChI=1S/2C12H15NO2.4C11H14N2.2C11H13NS.C8H7NO2.2C7H6N2.C7H5NS.4C5H12/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)8-4-5-9-10(6-8)15-7-11(14)13-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;4*1-5(2,3)4/h2*4-6H,7H2,1-3H3,(H,13,14);4*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;1-4H,5H2,(H,9,10);2*1-5H,(H,8,9);1-5H;4*1-4H3
InChIKeyMGBCBDKCYNPYBH-UHFFFAOYSA-N
XLogP37.91
TPSA325.74 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002299.32
LogP ≤ 537.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole with MolForge

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Related Compounds

2-(cyclopropylmethyl)-5-propan-2-ylindazole;1,2-dimethyl-6-propan-2-ylbenzimidazole;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;bis(2-methyl-5-propan-2-ylindazole);1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-6-propan-2-yl-1-(trifluoromethyl)benzimidazole;6-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;6-propan-2-ylquinoline
CID 164978253
4-methyl-1H-benzimidazole;6-methyl-1H-benzimidazole;4-methyl-1-benzofuran;7-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;4-methyl-1-benzothiophene;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;3-methyl-2H-indazole;bis(4-methyl-1H-indazole);bis(5-methyl-1H-indazole);bis(6-methyl-1H-indazole);6-methyl-1H-indole;2-methylthieno[2,3-b]pyridine;4-methylthieno[2,3-c]pyridine
CID 157221558
4-methyl-1H-benzimidazole;6-methyl-1H-benzimidazole;4-methyl-1-benzofuran;7-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;4-methyl-1-benzothiophene;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;3-methyl-2H-indazole;bis(4-methyl-1H-indazole);bis(5-methyl-1H-indazole);bis(6-methyl-1H-indazole);2-methylthieno[2,3-b]pyridine;4-methylthieno[2,3-c]pyridine
CID 157336788
4-chloro-5-propan-2-yl-1H-indazole;4,4-dimethyl-6-propan-2-yl-1H-3,1-benzoxazin-2-one;7-fluoro-2-methylidene-6-propan-2-yl-1H-quinoline;methane;2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;3-methylidene-7-propan-2-yl-4H-1,4-benzoxazine;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;2-methylidene-6-propan-2-yl-3,4-dihydro-1H-quinoline;2-methylidene-6-propan-2-yl-1H-quinoline;2-methyl-6-propan-2-yl-1,3-benzothiazole;tris(3-methyl-5-propan-2-yl-2H-indazole);7-methyl-5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;4-propan-2-yl-2H-pyrrole;bis(5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine)
CID 157524010
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157759875
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole;7-tert-butyl-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 157994617
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole
CID 158105988
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline
CID 158114675
ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline
CID 158189176
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indene;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[5,4-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-methylpyridine;2-methyl-[1,3]thiazolo[5,4-c]pyridine
CID 158252946
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
CID 158325406
4-chloro-5-propan-2-yl-1H-indazole;4,4-dimethyl-2-methylidene-6-propan-2-yl-1H-3,1-benzoxazine;7-fluoro-2-methylidene-6-propan-2-yl-1H-quinoline;methane;2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;3-methylidene-7-propan-2-yl-4H-1,4-benzoxazine;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;2-methylidene-6-propan-2-yl-3,4-dihydro-1H-quinoline;2-methylidene-6-propan-2-yl-1H-quinoline;2-methyl-6-propan-2-yl-1,3-benzothiazole;tris(3-methyl-5-propan-2-yl-2H-indazole);7-methyl-5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;4-propan-2-yl-2H-pyrrole;bis(5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine)
CID 158332651

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole (CID 159556507) is 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)OCC(=O)N2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2scnc2c1.O=C1COc2ccccc2N1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole?
The InChIKey is MGBCBDKCYNPYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15NO2.4C11H14N2.2C11H13NS.C8H7NO2.2C7H6N2.C7H5NS.4C5H12/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)8-4-5-9-10(6-8)15-7-11(14)13-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;4*1-5(2,3)4/h2*4-6H,7H2,1-3H3,(H,13,14);4*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;1-4H,5H2,(H,9,10);2*1-5H,(H,8,9);1-5H;4*1-4H3.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole?
1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole has a molecular weight of 2299.32 g/mol, XLogP of 37.91, 0 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole is sourced from PubChem (CID 159556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).