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(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[(2-pyridinyl)phenyl]iridium(III) Hexafluorophosphate - >85.0%(HPLC), high purity , CAS No.676525-77-2
Basic Description
Synonyms
(4,4'-Di-t-butyl-2,2'-bipyridine)bis[2-(2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate | [Ir(dtbbpy)(ppy)2][PF6] | A922981 | 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;iridium(3+);2-phenylpyridine;hexafluorophosphate
Specifications & Purity
≥85%(HPLC)
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[(2-pyridinyl)phenyl]iridium(III) Hexafluorophosphate is an iridium-based photocatalyst which is used to drive various photochemical reactions such as:
• Coupling of N-arylamines and nitroalkanes via an oxidative aza-Henry reaction.
• Atom transfer radical addition (ATRA) of haloalkanes to alkenes and alkynes.
• Conversion of 2-bromoanilides to the corresponding 3,3-disubstituted oxindoles.
• Aryl-alkyl C−C reductive cross-coupling reactions.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Bipyridines and oligopyridines
Intermediate Tree Nodes
Not available
Direct Parent
Bipyridines and oligopyridines
Alternative Parents
Phenylpyridines Benzene and substituted derivatives Heteroaromatic compounds Organic transition metal salts Organic metal halides Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
Molecular Framework
Not available
Substituents
2-phenylpyridine - Bipyridine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organic metal halide - Azacycle - Organic transition metal salt - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504771789
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504771789
IUPAC Name
4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;iridium(3+);2-phenylpyridine;hexafluorophosphate
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
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]
Isomeric 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]
PubChem CID
60146995
Molecular Weight
913.95
Reaxy-Rn
17851176
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light & Heat Sensitive
Molecular Weight
914.000 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
13
Rotatable Bond Count
5
Exact Mass
914.252 Da
Monoisotopic Mass
914.252 Da
Topological Polar Surface Area
51.600 Ų
Heavy Atom Count
52
Formal Charge
0
Complexity
576.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
5
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