Carbonylhydridotris(triphenylphosphine)iridium(I)

• Catalog Number: ACM17250258-1
• Product Name: Carbonylhydridotris(triphenylphosphine)iridium(I)
• CAS: 17250-25-8
• Category: Iridium series of catalysts
• Synonyms: Carbon monoxide;iridium;triphenylphosphane
• IUPAC Name: carbon monoxide;iridium;triphenylphosphane
• Molecular Weight: 1007.1
• Molecular Formula: C55H45IrOP3
• Canonical SMILES: [C-]#[O+].C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ir]
• InChI: InChI=1S/3C18H15P.CO.Ir/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;/h3*1-15H
• InChI Key: OWVGPTPQWABNND-UHFFFAOYSA-N
• Melting Point: 170 °C
• Appearance: Powder
• Application: Catalyst for ring-opening isomerization of unsymmetrically substituted methylenecyclopropanes into 1,3-dienes; ; Catalyst for asymmetric transfer hydrogenation of aromatic ketones under base-free conditions; ; Catalyst for C-F bond activation for the C-S cross-coupling of aryl fluorides with diaryl disulfides to synthesize thioethers.
• Complexity: 212
• Covalently-Bonded Unit Count: 5
• EC Number: 241-282-7
• Exact Mass: 1007.23125
• H-Bond Acceptor: 1
• Heavy Atom Count: 60
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 0
• Monoisotopic Mass: 1007.23125
• Rotatable Bond Count: 9
• Topological Polar Surface Area: 1 Ų