6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline

C84H103N7O2 — CID 159367019

IUPAC6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cccnc12
InChIInChI=1S/2C13H15N.3C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;3*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3
InChIKeyLJGJMCQXKBIKFX-UHFFFAOYSA-N
MW1242.79 g/mol
LogP23.03
Rot. Bonds

About 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline

6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline (PubChem CID 159367019) has the molecular formula C84H103N7O2 and a molecular weight of 1242.79 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
PubChem CID159367019
Molecular FormulaC84H103N7O2
Molecular Weight1242.79 g/mol
Exact Mass1241.82
IUPAC Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cccnc12
InChIInChI=1S/2C13H15N.3C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;3*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3
InChIKeyLJGJMCQXKBIKFX-UHFFFAOYSA-N
XLogP23.03
TPSA120.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.79
LogP ≤ 523.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline with MolForge

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Related Compounds

N-(2-(1H-imidazol-4-yl)ethyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223954
N-((1H-imidazol-2-yl)methyl)-6-(benzo[d][1,3]dioxol-5-yl)-N-methylquinazolin-4-amine
CID 44968225
6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine
CID 44968235
4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline
CID 74539482
7-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]quinazolin-4-amine
CID 44223960
1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11560781
[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone
CID 129019051
bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)
CID 159002956
5,6-dimethyl-1H-benzimidazole;4,6-dimethyl-1H-indole;4,7-dimethylisoquinoline;2,5-dimethylphenol;1,4-dimethyl-2-propan-2-ylbenzene;3,7-dimethylquinoline;bis(1,4-dimethyl-2-(trifluoromethoxy)benzene);2-ethyl-1,4-dimethylbenzene
CID 160118575
5,7-dimethyl-1H-indole;6-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;5-methyl-1,3-dihydroindol-2-one;6-methylquinoline;6-methyl-1,2,3,4-tetrahydroquinoline;5-methyl-3-(trifluoromethyl)-2H-indazole
CID 160697140
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)
CID 161810647
2-[4-(8-Benzo[1,3]dioxol-5-yl-imidazo[4,5-c]quinolin-1-yl)-phenyl]-ethylamine
CID 11475316

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline (CID 159367019) is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline is CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cccnc12.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The InChIKey is LJGJMCQXKBIKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.3C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;3*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3.
What are the key properties of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline has a molecular weight of 1242.79 g/mol, XLogP of 23.03, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline is sourced from PubChem (CID 159367019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).