gold(1+) ion acetonitrile di-tert-butyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane hexafluorostibanuide

• ChemBase ID: 144565
• Molecular Formular: C31H48AuF6NPSb
• Molecular Mass: 898.4102502
• Monoisotopic Mass: 897.21323949
• SMILES: CC#N.CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C.F[Sb-](F)(F)(F)(F)F.[Au+]
• Canonical SMILES: F[Sb-](F)(F)(F)(F)F.CC(c1cc(cc(c1c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C)C(C)C)C.CC#N.[Au+]
• InChI: InChI=1S/C29H45P.C2H3N.Au.6FH.Sb/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-2-3;;;;;;;;/h13-21H,1-12H3;1H3;;6*1H;/q;;+1;;;;;;;+5/p-6
• InChIKey: PYTYQNZDJXLXIE-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: gold(1+) ion acetonitrile di-tert-butyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane hexafluorostibanuide
• IUPAC Traditional name: gold(1+) ion acetonitrile di-tert-butyl[2-(2,4,6-triisopropylphenyl)phenyl]phosphane hexafluorostibanuide
• Synonyms: tBuXPhos Au(MeCN)SbF6; tert-Butyl XPhos Au(MeCN)SbF6; (Acetonitrile)[2-di-tert-butyl(2′,4′,6′-triisopropylbiphenyl)phosphine]gold(I) hexafluoroantimonate

Database IDs

• CAS Number: 1140531-94-7
• MDL Number: MFCD20527203
• PubChem SID: 162238777
• PubChem CID: 46872310

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.376276
• LogD (pH = 7.4): 8.549975
• Log P: 8.6772
• Molar Refractivity: 137.3875 cm^3
• Polarizability: 55.288063 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 252-258 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H411
• GHS Precautionary statements: P273

Product Information

• Empirical Formula (Hill Notation): C31H48AuF6NPSb

DETAILS

Sigma Aldrich - 753114

Packaging
1 g in glass bottle
250 mg in glass bottle