2-(1H-1,3-benzodiazol-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 121892
• Molecular Formular: C14H10N4
• Molecular Mass: 234.256
• Monoisotopic Mass: 234.09054634
• SMILES: c1(c2nc3c([nH]2)cccc3)nc2c([nH]1)cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10N4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H,15,16)(H,17,18)
• InChIKey: VEZJRJGLFIXQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1H-1,3-benzodiazole
• Synonyms: 1H,1'H-2,2'-bibenzo[d]imidazole

Database IDs

• PubChem SID: 162216245
• PubChem CID: 249097

CALCULATED PROPERTIES

• Acid pKa: 9.863458
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9321108
• LogD (pH = 7.4): 2.946564
• Log P: 2.9480772
• Molar Refractivity: 88.946 cm^3
• Polarizability: 28.663893 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true