1-(2,4-dibromophenyl)-3,5,6,9-tetraphenyl-1,2,4,6,9-pentaaza-5$l^{5}-phosphaspiro[4.4]non-3-ene

• ChemBase ID: 80128
• Molecular Formular: C33H28Br2N5P
• Molecular Mass: 685.390681
• Monoisotopic Mass: 683.04490655
• SMILES: P12(c3ccccc3)(N(c3c(cc(cc3)Br)Br)NC(=N1)c1ccccc1)N(c1ccccc1)CCN2c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)Br)N1NC(=NP21(c1ccccc1)N(CCN2c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H28Br2N5P/c34-27-21-22-32(31(35)25-27)40-36-33(26-13-5-1-6-14-26)37-41(40,30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)23-24-39(41)29-17-9-3-10-18-29/h1-22,25H,23-24H2,(H,36,37)
• InChIKey: GVEVNSOASRYIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dibromophenyl)-3,5,6,9-tetraphenyl-1,2,4,6,9-pentaaza-5$l^{5}-phosphaspiro[4.4]non-3-ene
• IUPAC Traditional name: 1-(2,4-dibromophenyl)-3,5,6,9-tetraphenyl-1,2,4,6,9-pentaaza-5$l^{5}-phosphaspiro[4.4]non-3-ene
• Synonyms: 1-(2,4-Dibromophenyl)-3,5,6,9-tetraphenyl-1,2,4,6,9-pentaaza-5lambda~5~-phosphaspiro[4.4]non-3-ene

Database IDs

• MDL Number: MFCD00549222
• PubChem SID: 162067248
• PubChem CID: 2775838

CALCULATED PROPERTIES

• Acid pKa: 9.40002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 10.818263
• LogD (pH = 7.4): 10.828035
• Log P: 10.8324
• Molar Refractivity: 208.2238 cm^3
• Polarizability: 66.82507 Å^3
• Polar Surface Area: 34.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false