bis(hydroxypalladiumylium) bis({1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane) ditrifluoromethanesulfonate

• ChemBase ID: 141138
• Molecular Formular: C90H66F6O8P4Pd2S2
• Molecular Mass: 1790.3377032
• Monoisotopic Mass: 1788.11234891
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O[Pd+].O[Pd+]
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.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[Pd+].O[Pd+]
• InChI: InChI=1S/2C44H32P2.2CHF3O3S.2H2O.2Pd/c2*1-5-19-35(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;;;;/h2*1-32H;2*(H,5,6,7);2*1H2;;/q;;;;;;2*+2/p-4
• InChIKey: FSDTTWIQOJSFNM-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(hydroxypalladiumylium) bis({1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane) ditrifluoromethanesulfonate
• IUPAC Traditional name: bis(binap) bis(hydroxypalladiumylium) ditriflate
• Synonyms: [Bis{((S)-(-)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl)palladium(II)}bis(μ-hydroxo)] bis(triflate); [Bis{((R)-(+)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl)palladium(II)}bis(μ-hydroxo)] bis(triflate); [双{((S)-(-)-2,2′-双(二苯基膦基)-1,1′-联萘)钯(II)}双(μ-氢氧基)] 双(三氟甲磺酸酯); [双{((R)-(+)-2,2′-双(二苯基膦基)-1,1′-联萘)钯(II)}双(μ-氢氧基)]双(三氟甲磺酸酯)

Database IDs

• MDL Number: MFCD15144770
• PubChem SID: 162235373
• PubChem CID: 11982242

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: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 201-211 °C; 212-215 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C90H66F6O8P4Pd2S2

DETAILS

Sigma Aldrich - 705799

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 705780

Packaging
1 g in glass bottle
250 mg in glass bottle