1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene

C35H22Br2F6N6 — CID 159370256

IUPAC1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1.FC(F)(F)c1cc(Br)cc(Br)c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C21H13F3N4.C7H3Br2F3.C7H6N2/c22-21(23,24)14-9-15(27-12-25-17-5-1-3-7-19(17)27)11-16(10-14)28-13-26-18-6-2-4-8-20(18)28;8-5-1-4(7(10,11)12)2-6(9)3-5;1-2-4-7-6(3-1)8-5-9-7/h1-13H;1-3H;1-5H,(H,8,9)
InChIKeyLJQMMQNXLNUMJX-UHFFFAOYSA-N
MW800.40 g/mol
LogP11.18
Rot. Bonds2

About 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene

1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene (PubChem CID 159370256) has the molecular formula C35H22Br2F6N6 and a molecular weight of 800.40 g/mol. Its IUPAC name is 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene
PubChem CID159370256
Molecular FormulaC35H22Br2F6N6
Molecular Weight800.40 g/mol
Exact Mass798.02
IUPAC Name1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1.FC(F)(F)c1cc(Br)cc(Br)c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C21H13F3N4.C7H3Br2F3.C7H6N2/c22-21(23,24)14-9-15(27-12-25-17-5-1-3-7-19(17)27)11-16(10-14)28-13-26-18-6-2-4-8-20(18)28;8-5-1-4(7(10,11)12)2-6(9)3-5;1-2-4-7-6(3-1)8-5-9-7/h1-13H;1-3H;1-5H,(H,8,9)
InChIKeyLJQMMQNXLNUMJX-UHFFFAOYSA-N
XLogP11.18
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.40
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole
CID 158241932
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;triiodide;hydroiodide
CID 158721917
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;hydroiodide
CID 159295980
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;triiodide;hydroiodide
CID 159616033
1,3-dibromo-5-(trifluoromethyl)benzene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole
CID 160091062
1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene;methane
CID 160498625
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;hydroiodide
CID 161417430
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-N-methylbenzimidazol-2-amine
CID 163654372
3-(benzimidazol-1-yl)-N-tert-butyl-5-(1,1-difluoroethyl)aniline;3-bromo-N-tert-butyl-5-(1,1-difluoroethyl)aniline;N-tert-butyl-3-(1,1-difluoroethyl)-5-(4-phenylimidazol-1-yl)aniline;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine
CID 164085034
7-(2-bromo-6-fluorophenyl)-2-phenyl-1-(2-phenyl-1H-benzimidazol-4-yl)benzimidazole
CID 172102489
1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine
CID 161182976
N,N-Bis(3-bromobenzyl)-1H-benzo[d]imidazol-5-amine
CID 58480674

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene?
The IUPAC name of 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene (CID 159370256) is 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene?
The canonical SMILES for 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1.FC(F)(F)c1cc(Br)cc(Br)c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene?
The InChIKey is LJQMMQNXLNUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4.C7H3Br2F3.C7H6N2/c22-21(23,24)14-9-15(27-12-25-17-5-1-3-7-19(17)27)11-16(10-14)28-13-26-18-6-2-4-8-20(18)28;8-5-1-4(7(10,11)12)2-6(9)3-5;1-2-4-7-6(3-1)8-5-9-7/h1-13H;1-3H;1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene?
1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene has a molecular weight of 800.40 g/mol, XLogP of 11.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole;1,3-dibromo-5-(trifluoromethyl)benzene is sourced from PubChem (CID 159370256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).