bis(triphenyl-λ5-phosphanylidene)azanium boranuide

• ChemBase ID: 138596
• Molecular Formular: C36H33BNP2
• Molecular Mass: 552.412442
• Monoisotopic Mass: 552.21812872
• SMILES: [BH3-].c1ccc(cc1)P(=[N+]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(=[N+]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3-]
• InChI: InChI=1S/C36H30NP2.BH4/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;/h1-30H;1H4/q+1;-1
• InChIKey: UKSZHMPZPAJDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(triphenyl-λ^5-phosphanylidene)azanium boranuide
• IUPAC Traditional name: bis(triphenyl-λ^5-phosphanylidene)azanium boranuide
• Synonyms: Bis(triphenylphosphine)iminium borohydride; Bis(triphenylphosphoranylidene)ammonium borohydride; 双(三苯基膦)硼酸亚胺; 双(三苯基正膦亚基)硼氢化铵

Database IDs

• CAS Number: 65013-26-5
• MDL Number: MFCD00011918
• PubChem SID: 162232849
• PubChem CID: 19878574

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.5432
• LogD (pH = 7.4): 10.5432
• Log P: 10.5432
• Molar Refractivity: 167.96 cm^3
• Polarizability: 65.32517 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-27-33-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H34BNP2