palladium(2+) ion {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane dihydrate ditrifluoromethanesulfonate

• ChemBase ID: 141394
• Molecular Formular: C46H36F6O8P2PdS2
• Molecular Mass: 1063.2611812
• Monoisotopic Mass: 1062.02658869
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.O.[Pd+2]
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.O.O.[Pd+2]
• InChI: InChI=1S/C44H32P2.2CHF3O3S.2H2O.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*2-1(3,4)8(5,6)7;;;/h1-32H;2*(H,5,6,7);2*1H2;/q;;;;;+2/p-2
• InChIKey: IMSBKDDEQLOVOF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: palladium(2+) ion {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane dihydrate ditrifluoromethanesulfonate
• IUPAC Traditional name: palladium(2+) ion binap dihydrate ditriflate
• Synonyms: [(S)-(-)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]-diaquo-palladium(II) bis(triflate); [(R)-(+)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]-diaquo-Pd(II) bis(triflate); [(R)-(+)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]-diaquo-palladium(II) bis(triflate); [(S)-(-)-2,2′-双(二苯基膦)-1,1′-联萘]-二水合双(三氟甲基磺酸)钯(II); [(R)-(+)-2,2′-双(二苯基膦)-1,1′-联萘]-二水合双(三氟甲基磺酸)钯(II)

Database IDs

• MDL Number: MFCD15144769
• PubChem SID: 162235628
• PubChem CID: 16127562

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-166 °C; 175-182 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C46H36F6O8P2PdS2

DETAILS

Sigma Aldrich - 705764

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 705772

Packaging
1 g in glass bottle
250 mg in glass bottle