4,5-dibromo-2-(4,5-dibromo-1H-imidazol-2-yl)-1H-imidazole

• ChemBase ID: 82098
• Molecular Formular: C6H2Br4N4
• Molecular Mass: 449.72288
• Monoisotopic Mass: 445.70129408
• SMILES: n1c(c2nc(c([nH]2)Br)Br)[nH]c(c1Br)Br
• Canonical SMILES: Brc1[nH]c(nc1Br)c1[nH]c(c(n1)Br)Br
• InChI: InChI=1S/C6H2Br4N4/c7-1-2(8)12-5(11-1)6-13-3(9)4(10)14-6/h(H,11,12)(H,13,14)
• InChIKey: ZPPZZFKNGUKQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-(4,5-dibromo-1H-imidazol-2-yl)-1H-imidazole
• IUPAC Traditional name: 4,5-dibromo-2-(4,5-dibromo-1H-imidazol-2-yl)-1H-imidazole
• Synonyms: 4,5-Dibromo-2-(4,5-dibromoimidazol-2-yl)imidazole

Database IDs

• MDL Number: MFCD00482447
• PubChem SID: 162069217
• PubChem CID: 351734

CALCULATED PROPERTIES

• Acid pKa: 7.2320347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.018226
• LogD (pH = 7.4): 2.685296
• Log P: 3.0253863
• Molar Refractivity: 88.7742 cm^3
• Polarizability: 26.322437 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true