2-(2,4-dibromophenyl)-3,3,3,5-tetraphenyl-2,3-dihydro-1H-1,2,4,3$l^{5}-triazaphosphole

• ChemBase ID: 80130
• Molecular Formular: C31H24Br2N3P
• Molecular Mass: 629.324121
• Monoisotopic Mass: 627.00745841
• SMILES: N1(c2c(cc(cc2)Br)Br)P(c2ccccc2)(c2ccccc2)(c2ccccc2)N=C(N1)c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)Br)N1NC(=NP1(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H24Br2N3P/c32-25-21-22-30(29(33)23-25)36-34-31(24-13-5-1-6-14-24)35-37(36,26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-23H,(H,34,35)
• InChIKey: BOUNWKZLAFJDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dibromophenyl)-3,3,3,5-tetraphenyl-2,3-dihydro-1H-1,2,4,3$l^{5}-triazaphosphole
• IUPAC Traditional name: 2-(2,4-dibromophenyl)-3,3,3,5-tetraphenyl-1H-1,2,4,3$l^{5}-triazaphosphole
• Synonyms: 2-(2,4-dibromophenyl)-3,3,3,5-tetraphenyl-2,3-dihydro-1H-1,2,4,3lambda~5~-triazaphosphole

Database IDs

• MDL Number: MFCD00549232
• PubChem SID: 162067250
• PubChem CID: 2775841

CALCULATED PROPERTIES

• Acid pKa: 9.749943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.882933
• LogD (pH = 7.4): 10.1924715
• Log P: 10.3296
• Molar Refractivity: 172.5696 cm^3
• Polarizability: 61.54933 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false