IUPAC Name: | dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline |
Description: | BrettPhos Pd G3 may be used for the C-N coupling reaction between monosubstituted ureas and 1,2 dihaloaromatic system to form benzimidazolones.It may be used in the synthesis of following compounds: [Pd(cinnamyl)(BrettPhos)]OTf by reacting with [(cinnamyl)PdCl]2 and AgOTf; [Pd(crotyl)(BrettPhos)]OTf by reacting with [(crotyl)PdCl]2 and AgOTf; [Pd(allyl)(BrettPhos)]OTf by reacting with [(allyl)PdCl]2 and AgOTf; Pd(allyl)(BrettPhos)Cl by reacting with [(allyl)PdCl]2. |
Molecular Weight: | 906.50 |
Molecular Formula: | C48H66NO5PPdS |
Canonical SMILES: | CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd] |
InChI: | InChI=1S/C35H53O2P.C12H10N.CH4O3S.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h19-25,27-28H,9-18H2,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;; |
InChI Key: | QUEIWHJXJNGIMT-UHFFFAOYSA-N |
Melting Point: | 150-193 °C (decomposition) |
Flash Point: | Not applicable |
Purity: | 95 % |
LogP: | 13.91340 |
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