CAS 870987-63-6 (4,4'-Di-t-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate, 99%

Synonyms

4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;ruthenium(3+);hexafluorophosphate;870987-63-6;

IUPAC Name

4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;ruthenium(3+);hexafluorophosphate;

Molecular Weight

1030.78g/mol

Molecular Formula

C42H34F16N4PRu;

Canonical SMILES

CC(C)(C)C1=CC(=NC=C1)C2=NC=CC(=C2)C(C)(C)C.C1=CC(=NC=C1C(F)(F)F)C2=C(C=C(C=[C-]2)F)F.C1=CC(=NC=C1C(F)(F)F)C2=C(C=C(C=[C-]2)F)F.F[P-](F)(F)(F)(F)F.[Ru+3];

InChI

InChI=1S/C18H24N2.2C12H5F5N.F6P.Ru/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*1-2,4-6H;;/q;3*-1;+3;

InChI Key

ZUCAVAHGAUORTF-UHFFFAOYSA-N;

Complexity

760

Covalently-Bonded Unit Count

Exact Mass

1031.131g/mol

H-Bond Acceptor

Heavy Atom Count

Monoisotopic Mass

1031.131g/mol

Rotatable Bond Count

Topological Polar Surface Area

51.6A^2

Application

(4,4'-Di-t-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate, 99%, serves as a versatile cyclometalated iridium(III) complex utilized in visible-light mediated photocatalytic organic transformations. Its primary purpose is to facilitate a range of photocatalytic reactions, including the late-stage alkylation of biologically active heterocycles and the synthesis of saturated N-heterocycles from aldehydes. This compound acts as a catalyst in visible light photoredox-catalyzed processes, enabling cascade cyclizations involving α-bromochalcones or α-bromocinnamates with heteroarenes and even in enantioselective α-benzylation of aldehydes through photoredox organocatalysis. The product's high purity of 99% ensures its effectiveness in these advanced synthetic applications.

March 28, 2025

Exceptional Catalyst for Photoredox Reactions

I've used Alfa Chemistry's complex in visible-light photocatalytic reactions for synthesizing N-heterocycles. It performed efficiently, enabling successful alkylation of biologically active heterocycles, proving indispensable in our organic synthesis research. Highly recommend for such applications!