2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 53168
• Molecular Formular: C20H14N4
• Molecular Mass: 310.35196
• Monoisotopic Mass: 310.12184647
• SMILES: c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)c1nc2c([nH]1)cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H14N4/c1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20/h1-12H,(H,21,22)(H,23,24)
• InChIKey: WHEVDDQAPKQQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole
• Synonyms: 1,4-Di(1H-benzo[d]imidazol-2-yl)benzene

Database IDs

• CAS Number: 1047-63-8
• MDL Number: MFCD00387591
• PubChem SID: 162057931
• PubChem CID: 830749

CALCULATED PROPERTIES

• Acid pKa: 11.159324
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.312216
• LogD (pH = 7.4): 4.590957
• Log P: 4.5953026
• Molar Refractivity: 114.0822 cm^3
• Polarizability: 39.75221 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93%