| CAS Number | 1507403-85-1 |
| Catalog Number | AG01FL47(AGN-PC-3H5LAH) |
| Chemical Name | Methanesulfonato(2-di-t-butylphosphino-3,4,5,6-tetramethyl-2',4',6'-tri-i-propylbiphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II), min. 95% [Me4 t-ButylXPhos Palladacycle Gen. 3] |
| IUPAC Name | ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide |
| InChI | InChI=1S/C33H53P.C12H9N.CH4O3S.Pd/c1-19(2)26-17-27(20(3)4)30(28(18-26)21(5)6)29-24(9)22(7)23(8)25(10)31(29)34(32(11,12)13)33(14,15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-21H,1-16H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1 |
| InChI Key | JMEGCNBORPOUMP-UHFFFAOYSA-O |
| MDL Number | MFCD28009172 |
| Molecular Formula | C46H66NO3PPdS |
| Molecular Weight | 850.4799 |
| SMILES | CC(C)C1=CC(C(C)C)=C(C2=C([P](C(C)(C)C)(C(C)(C)C)[Pd]3(OS(C)(=O)=O)C4=C(C5=C([NH2]3)C=CC=C5)C=CC=C4)C(C)=C(C)C(C)=C2C)C(C(C)C)=C1 |
| Synonyms | |
| Complexity | 1250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 850.36141g/mol |
| Formal Charge | 1 |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 851.5g/mol |
| Monoisotopic Mass | 850.36141g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 63.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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