Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II) dichloromethane adduct, min. 98% [t-BuXphos Palladacycle Gen. 4]

• Catalog Number: ACM1599466893
• Product Name: Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II) dichloromethane adduct, min. 98% [t-BuXphos Palladacycle Gen. 4]
• CAS: 1599466-89-3
• Category: Organic Phosphine Compounds
• Synonyms: t-BuXphos Pd G4;1599466-89-3
• IUPAC Name: ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dichloromethane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)
• Molecular Weight: 893.338g/mol
• Molecular Formula: C44H62Cl2NO3PPdS
• Canonical SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C(C)(C)C)C(C)(C)C)C(C)C.CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)[O-].C(Cl)Cl.[Pd+2]
• InChI: InChI=1S/C29H45P.C13H12N.CH2Cl2.CH4O3S.Pd/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;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;2-1-3;1-5(2,3)4;/h13-21H,1-12H3;2-7,9-10,14H,1H3;1H2;1H3,(H,2,3,4);/q;-1;;;+2/p-1
• InChI Key: CJAUXVNOOJGVLK-UHFFFAOYSA-M
• Application: Alternative N-methyl catalyst for mild palladium-catalyzed cyanation of (hetero)aryl halides and triflates in aqueous media.
• Complexity: 846
• Covalently-Bonded Unit Count: 5
• Exact Mass: 891.26g/mol
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Heavy Atom Count: 53
• Monoisotopic Mass: 891.26g/mol
• Rotatable Bond Count: 9
• Topological Polar Surface Area: 77.6A^2