6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole

C105H132N10O2S2 — CID 159757034

IUPAC6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole
SMILESCC(C)(C)c1ccc2c[nH]cc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2cscc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.Cc1ccc2[nH]ncc2c1.Cc1coc(C(C)(C)C)c1
InChIInChI=1S/C13H15N.2C12H14N2.C12H15N.C12H14S.C11H14N2.C9H14O.C8H8N2.C8H12O.C8H12S/c1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(10-6-7)9(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;2*1-8(2,3)7-5-4-6-9-7/h4-9H,1-3H3;2*4-8H,1-3H3;4-8,13H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);5-6H,1-4H3;2-5H,1H3,(H,9,10);2*4-6H,1-3H3
InChIKeyNEJZTIFLDRKKDQ-UHFFFAOYSA-N
MW1630.41 g/mol
LogP30.29
Rot. Bonds

About 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole

6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole (PubChem CID 159757034) has the molecular formula C105H132N10O2S2 and a molecular weight of 1630.41 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole
PubChem CID159757034
Molecular FormulaC105H132N10O2S2
Molecular Weight1630.41 g/mol
Exact Mass1629.00
IUPAC Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole
SMILESCC(C)(C)c1ccc2c[nH]cc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2cscc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.Cc1ccc2[nH]ncc2c1.Cc1coc(C(C)(C)C)c1
InChIInChI=1S/C13H15N.2C12H14N2.C12H15N.C12H14S.C11H14N2.C9H14O.C8H8N2.C8H12O.C8H12S/c1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(10-6-7)9(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;2*1-8(2,3)7-5-4-6-9-7/h4-9H,1-3H3;2*4-8H,1-3H3;4-8,13H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);5-6H,1-4H3;2-5H,1H3,(H,9,10);2*4-6H,1-3H3
InChIKeyNEJZTIFLDRKKDQ-UHFFFAOYSA-N
XLogP30.29
TPSA163.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.41
LogP ≤ 530.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole with MolForge

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Related Compounds

6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157050189
3-tert-butylbenzenesulfonamide;6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157261216
3-tert-butylbenzenesulfonamide;3-tert-butylbenzonitrile;5-tert-butyl-2-benzothiophene;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methylpyrimidine;2-tert-butylnaphthalene;7-tert-butylquinoline;2-tert-butylthiophene;1-tert-butyl-3-(trifluoromethyl)benzene;1,2-difluoro-4-methylbenzene;5-methyl-1H-indazole
CID 157559336
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;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
CID 157634317
tert-butylbenzene;bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;piperidine
CID 157716365
3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline
CID 158239174
3-tert-butylbenzenesulfonamide;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;1,2-difluoro-4-methylbenzene;6-methyl-1H-benzimidazole;5-methyl-1H-indazole
CID 158340957
3-tert-butylbenzenesulfonamide;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-4-methylfuran;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;1,2-difluoro-4-methylbenzene;6-methyl-1H-benzimidazole;5-methyl-1H-indazole
CID 158611058
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-[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;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 158741564
6-(1-tert-butylcyclopropyl)-1H-benzimidazole;6-(1-tert-butylcyclopropyl)cinnoline;5-(1-tert-butylcyclopropyl)-1H-indazole;(1-tert-butylcyclopropyl)methylbenzene;2-[(1-tert-butylcyclopropyl)methyl]-5-fluoropyridine;2-[(1-tert-butylcyclopropyl)methyl]furan;4-[(1-tert-butylcyclopropyl)methyl]pyridazine;2-[(1-tert-butylcyclopropyl)methyl]pyridine;3-[(1-tert-butylcyclopropyl)methyl]pyridine;4-[(1-tert-butylcyclopropyl)methyl]pyridine;6-[(1-tert-butylcyclopropyl)methyl]quinoline;6-[(1-tert-butylcyclopropyl)methyl]quinoxaline;2-[(1-tert-butylcyclopropyl)methyl]thiophene;2-[(1-tert-butylcyclopropyl)methyl]-5-(trifluoromethyl)pyridine;7-(1-tert-butylcyclopropyl)quinoline;6-(1-tert-butylcyclopropyl)quinoxaline
CID 158836849
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(5-methyl-1H-imidazol-3-ium-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;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
CID 159968877

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole (CID 159757034) is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole is CC(C)(C)c1ccc2c[nH]cc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2cscc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.Cc1ccc2[nH]ncc2c1.Cc1coc(C(C)(C)C)c1.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole?
The InChIKey is NEJZTIFLDRKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.2C12H14N2.C12H15N.C12H14S.C11H14N2.C9H14O.C8H8N2.C8H12O.C8H12S/c1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(10-6-7)9(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;2*1-8(2,3)7-5-4-6-9-7/h4-9H,1-3H3;2*4-8H,1-3H3;4-8,13H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);5-6H,1-4H3;2-5H,1H3,(H,9,10);2*4-6H,1-3H3.
What are the key properties of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole?
6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole has a molecular weight of 1630.41 g/mol, XLogP of 30.29, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole is sourced from PubChem (CID 159757034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).