4,5-diphenyl-N-(triphenyl-$l^{5}-phosphanylidene)-1H-pyrazolo[3,4-c]pyridazin-3-amine

• ChemBase ID: 80107
• Molecular Formular: C35H26N5P
• Molecular Mass: 547.588201
• Monoisotopic Mass: 547.19258249
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1n[nH]c2nnc(c(c12)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2c(c1c1ccccc1)c(n[nH]2)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H26N5P/c1-6-16-26(17-7-1)31-32-34(37-36-33(31)27-18-8-2-9-19-27)38-39-35(32)40-41(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H,37,38,39)
• InChIKey: ADLDVGDFIZNUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diphenyl-N-(triphenyl-$l^{5}-phosphanylidene)-1H-pyrazolo[3,4-c]pyridazin-3-amine
• IUPAC Traditional name: 4,5-diphenyl-N-(triphenyl-$l^{5}-phosphanylidene)-1H-pyrazolo[3,4-c]pyridazin-3-amine
• Synonyms: N3-(1,1,1-triphenyl-lambda~5~-phosphanylidene)-4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-amine

Database IDs

• MDL Number: MFCD00277607
• PubChem SID: 162067227
• PubChem CID: 5708660

CALCULATED PROPERTIES

• Acid pKa: 9.033947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.956774
• LogD (pH = 7.4): 8.947171
• Log P: 8.9569
• Molar Refractivity: 169.6994 cm^3
• Polarizability: 67.00988 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false