• Chemical structure of [Ir(dtbbpy)(ppy)2]PF6, CAS 676525-77-2, ≥97% — a cationic heteroleptic cyclometalated iridium(III) complex (C40H40F6IrN4P) with two 2-phenylpyridine ligands and a di-tert-butylbipyridine ancillary. It absorbs blue light to a triplet excited state accessible by both oxidative and reductive quenching, a visible-light photoredox catalyst for atom-transfer radical additions, oxidative aza-Henry couplings and metallaphotoredox cross-couplings. Supplied by NorrChemica with DDP shipping. CoA
  • Chemical structure of [Ir(dtbbpy)(ppy)2]PF6, CAS 676525-77-2, ≥97% — cationic iridium(III) photoredox catalyst for visible-light organic synthesis. Supplied by NorrChemica with DDP shipping. CoA and SDS provided.
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NorrChemica™

[Ir(dtbbpy)(ppy)2]PF6

CAS 676525-77-2 ≥97%

[Ir(dtbbpy)(ppy)2]PF6 | CAS 676525-77-2 | ≥97%

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Technical Specifications

CAS Number 676525-77-2
EC / EINECS Number 811-051-0
MDL Number MFCD27952560
SMILES CC(C)(C)C1=CC(=NC=C1)C2=NC=CC(=C2)C(C)(C)C.C1=CC=C([C-]=C1)C2=CC=CC=N2.C1=CC=C([C-]=C1)C2=CC=CC=N2.F[P-](F)(F)(F)(F)F.[Ir+3]
InChI InChI=1S/C18H24N2.2C11H8N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*1-6,8-9H;;/q;3*-1;+3
InChIKey VCIVELSSYHAWGC-UHFFFAOYSA-N
PubChem CID 60146995
Molecular Formula C₄₀H₄₀F₆IrN₄P
Molecular Weight 914.0 g/mol
Physical Form Light yellow to Yellow to Orange powder to crystal
HS Code 2843.90
Shelf Life Retest period: 36 months from date of manufacture
Storage Conditions Store refrigerated at 2–8 °C; protect from light; protect from heat.

Product Description & Scientific Applications

Photoexcitation of this heteroleptic cationic Ir(III) complex populates a triplet metal-to-ligand charge-transfer (3MLCT) state, a stronger single-electron oxidant and reductant than the ground state. In acetonitrile at room temperature it emits at 581 nm with an excited-state lifetime of 557 ns, and its potentials versus the saturated calomel electrode place the ground-state Ir(IV)/Ir(III) couple at +1.21 V and the Ir(III)/Ir(II) couple at −1.51 V; on excitation it acts as an oxidant at +0.66 V (M*/M−) and as a reductant at −0.96 V (M+/M*). The unsubstituted 2-phenylpyridine ligands distinguish it from Ir[dF(CF3)ppy]2(dtbbpy)+, which carries the same bipyridine but whose fluorinated cyclometalating ligands make its excited state a much stronger oxidant, at +1.21 V (M*/M−).

Common Scientific Applications

  • Visible-light photoredox catalysis. Operates at loadings of about 1 mol% or below.
  • Radical cyclisation. The Ir(II) state, generated by reductive quenching, is reducing enough at −1.51 V to reduce trifluoromethyl iodide (E½red = −1.22 V) and release the trifluoromethyl radical, driving cyclisations of α-bromocarbonyls to five- and six-membered rings.
  • α-Amino radical addition. The photoexcited complex oxidises N-phenyltetrahydroisoquinoline to its radical cation, initiating additions to Michael acceptors.
  • Cycloaddition and allylation. Catalyses tandem ring-opening/allylation and crossed intermolecular [2+2] cycloadditions of enones.
  • White-phosphorus arylation. Arylates P4 and PH3 to triarylphosphines or tetraarylphosphonium salts.

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  • Worldwide: 7–14 business days, selected locations.

Safety Information

GHS Pictograms
GHS07 Harmful/Irritant
Signal Word Warning
Hazard Class Not regulated for transport
Transport Category Not classified as dangerous goods for transport (ADR/IATA/IMDG)
H-Statements H315 - H320 - H335
P-Statements P262 - P280 - P304+P340 - P305+P351+P338 - P403+P233 - P501
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