2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene

C58H78F3N7O2S2 — CID 158615396

IUPAC2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccs1.Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C11H13F3.C11H14N2.C11H13NS.C10H13NO2.C8H14N2.C7H11NS/c1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;5H,1-4H3,(H,9,10);4-5H,1-3H3
InChIKeyHXIDHBUPLCBFPT-UHFFFAOYSA-N
MW1026.44 g/mol
LogP17.81
Rot. Bonds1

About 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 158615396) has the molecular formula C58H78F3N7O2S2 and a molecular weight of 1026.44 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene
PubChem CID158615396
Molecular FormulaC58H78F3N7O2S2
Molecular Weight1026.44 g/mol
Exact Mass1025.56
IUPAC Name2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccs1.Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C11H13F3.C11H14N2.C11H13NS.C10H13NO2.C8H14N2.C7H11NS/c1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;5H,1-4H3,(H,9,10);4-5H,1-3H3
InChIKeyHXIDHBUPLCBFPT-UHFFFAOYSA-N
XLogP17.81
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.44
LogP ≤ 517.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1H-indazol-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine
CID 162605469
2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole
CID 141098907
6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole
CID 141120899
2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141133691
6-tert-butyl-2-phenyl-1H-benzimidazole;6-tert-butyl-2-phenyl-1,3-benzothiazole;1-(3-tert-butylphenyl)indazole;2-(3-tert-butylphenyl)indazole;6-tert-butyl-3-phenyl-1H-indazole;bis(7-tert-butyl-3-phenyl-2H-indazole);2-(3-tert-butylphenyl)-3H-indole;3-(3-tert-butylphenyl)-1H-isoindole
CID 157229673
6-tert-butyl-2-phenyl-1H-benzimidazole;6-tert-butyl-2-phenyl-1,3-benzothiazole;1-(3-tert-butylphenyl)indazole;2-(3-tert-butylphenyl)indazole;6-tert-butyl-3-phenyl-1H-indazole;7-tert-butyl-3-phenyl-2H-indazole;2-(3-tert-butylphenyl)-3H-indole;3-(3-tert-butylphenyl)-1H-isoindole
CID 157397181
1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine;N-benzyl-N',N'-bis[2-[benzyl(methyl)amino]ethyl]-N-methylethane-1,2-diamine;1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;1-(2H-indazol-3-yl)-N-(2H-indazol-3-ylmethyl)-N-[(1-methylindazol-3-yl)methyl]methanamine;1-(1-methylbenzimidazol-2-yl)-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine;2-[1-[2-[1-[2-(1-methylimidazol-2-yl)ethyl]imidazol-2-yl]ethyl]imidazol-2-yl]ethanamine;N-[(2-nitrophenyl)methyl]-N',N'-bis[2-[(2-nitrophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 159604114
6-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-6-phenyl-1,7-dihydroindazole;5-[6-(3,4-difluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]-1,3-thiazole
CID 160094661

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene (CID 158615396) is 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccs1.Cc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is HXIDHBUPLCBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C11H14N2.C11H13NS.C10H13NO2.C8H14N2.C7H11NS/c1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;5H,1-4H3,(H,9,10);4-5H,1-3H3.
What are the key properties of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene?
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 1026.44 g/mol, XLogP of 17.81, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-methyl-1H-pyrazole;1-tert-butyl-4-nitrobenzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158615396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).