triphenyl({6-[(triphenylphosphaniumyl)methyl]naphthalen-2-yl}methyl)phosphanium hydrate dibromide

• ChemBase ID: 142090
• Molecular Formular: C48H42Br2OP2
• Molecular Mass: 856.602002
• Monoisotopic Mass: 854.10776322
• SMILES: c1ccc(cc1)[P+](Cc1ccc2cc(ccc2c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.[Br-].[Br-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1ccc2c(c1)ccc(c2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Br-].[Br-]
• InChI: InChI=1S/C48H40P2.2BrH.H2O/c1-7-19-43(20-8-1)49(44-21-9-2-10-22-44,45-23-11-3-12-24-45)37-39-31-33-42-36-40(32-34-41(42)35-39)38-50(46-25-13-4-14-26-46,47-27-15-5-16-28-47)48-29-17-6-18-30-48;;;/h1-36H,37-38H2;2*1H;1H2/q+2;;;/p-2
• InChIKey: RAHFMMYFDVOTDW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl({6-[(triphenylphosphaniumyl)methyl]naphthalen-2-yl}methyl)phosphanium hydrate dibromide
• IUPAC Traditional name: triphenyl({6-[(triphenylphosphaniumyl)methyl]naphthalen-2-yl}methyl)phosphanium hydrate dibromide
• Synonyms: (2,6-Naphthalenedimethylene)bis(triphenylphosphonium bromide) hydrate; 溴化(2,6-萘二亚甲基)二(三苯基磷) 水合物

Database IDs

• MDL Number: MFCD06798129
• PubChem SID: 162236321; 24883671
• PubChem CID: 71310710

CALCULATED PROPERTIES

• Acid pKa: 13.345206
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.720759
• LogD (pH = 7.4): 11.720759
• Log P: 11.720759
• Molar Refractivity: 214.0598 cm^3
• Polarizability: 85.373405 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >320 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C48H40Br2P2 · xH2O

DETAILS

Sigma Aldrich - 649554

General description
Molecular weight is based on the dry basis
Packaging
1, 5 g in glass bottle