iridium(1+) ion bis(cycloocta-1,5-diene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 140815
• Molecular Formular: C48H36BF24Ir
• Molecular Mass: 1271.7891168
• Monoisotopic Mass: 1272.21560983
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C1C=CCCC=CC1.C1C=CCCC=CC1.[Ir+]
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[Ir+]
• InChI: InChI=1S/C32H12BF24.2C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;;;+1
• InChIKey: YQXKTVMJDKWGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(1+) ion bis(cycloocta-1,5-diene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: iridium(1+) ion bis(1,5-cyclooctadiene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• Synonyms: Bis(cyclooctadiene)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate; 双(环辛二烯)四(3,5-双(三氟甲基)苯基)硼酸铱(I)

Database IDs

• CAS Number: 666826-16-0
• MDL Number: MFCD10567389
• PubChem SID: 162235055
• PubChem CID: 71310531

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.9712
• LogD (pH = 7.4): 12.9712
• Log P: 12.9712
• Molar Refractivity: 149.6868 cm^3
• Polarizability: 52.99005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Linear Formula: (Ir(C8H12)2)+ (B(C8H3F6)4)-

DETAILS

Sigma Aldrich - 693774

Packaging
2 g in glass bottle
500 mg in glass bottle
Application
Catalyst for:
• Asymmetric hydrogenation reactions1
• Directed cyclodehydration reaction2
• Direct prenylation via C-H oxidative addition-allene insertion3
• Double intramolecular hydroalkoxylation4
• Intramolecular hydroamination reactions5
• Directed C-H bond cleavage6
• Imine vinylation reactions7Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis