[1-benzyl-1-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl]-2-phenyl-ethoxy]-diphenyl-phosphane;cyclooctane;iridium(1+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

Basic Information

View in Editor

CAS Number

405235-55-4

Molecular Formula

C77H58BF24IrNO2P-

Molecular Weight

1719.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Insecticides

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

112-113°C

Specific Rotation

-21° (c 0.1, CHCl3)

SMILES

View in Editor

[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.CC1C(N=C(O1)C2=CC=CC=C2)C(CC3=CC=CC=C3)(CC4=CC=CC=C4)OP(C5=CC=CC=C5)C6=CC=CC=C6.C1C[CH][CH]CC[CH][CH]1.[Ir]

InChI

InChI=1S/C37H34NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;/h2-26,29,35H,27-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/t29-,35-;;;/m0.../s1

InChIKey

OYQSQQMXRUOJGB-FWAHSXEBSA-N

LogP

21.098660000000013

Topological Polar Surface Area

30.82 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

1850

Safety Information

View Safety Information

Sensitiveness

air sensitive, store cold

Synonyms & References

English

ThrePHOX
1,5-Cyclooctadiene{[dibenzyl((4S,5S)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite kappaN:kappaP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate, 97%
OYQSQQMXRUOJGB-FWAHSXEBSA-N
(S,S)-[COD]Ir[Ph2PThrePHOX], 97%
((4S,5S)-(-)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl)-2-phenylethyl]-diphenylphosphinite)(1,5-COD)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenylborate
405235-55-4
1,5-Cyclooctadiene{[dibenzyl((4S,5S)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite kappaN:kappaP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
((4S,5S)-(-)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl)-2-phenylethyl]-diphenylphosphinite)(1,5-COD)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenylborate, min. 97% (S,S)-[COD]Ir[Ph2PThrePHOX]
MFCD06658140
((4S,5S)-(+)-O-[1-BENZYL-1-(5-METHYL-2-PHENYL-4,5-DIHYDRO-OXAZOL-4-YL)-2-PHENYLETHYL]-DIPHENYL-PHOSPHINITE)(1,5-COD)IRIDIUM (I) TETRAKIS(3,5-BIS(TRIFLUOROMETHYL)PHENYLBORATE
((4S,5S)-(-)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl)-2-phenylethyl]-diphenylphosphinite)(1,5-COD)iridium(I) tet
((4S,5S)-(+)-O-[1-BENZYL-1-(5-METHYL-2-PHENYL-4,5-DIHYDRO-OXAZOL-4-YL)-2-PHENYLETHYL]-DIPHENYL...
((4S,5S)-(+)-O-[1-BENZYL-1-(5-METHYL-2-PHENYL-4,5-DIHYDROOXAZOL-4-YL)-2-PHENYLETHYL]-DIPHENYLPHOSPHINITE)(1,5-COD)IRIDI...
((4S,5S)-(+)-O-[1-BENZYL-1-(5-METHYL-2-PHENYL-4,5-DIHYDRO-OXAZOL-4-YL)-2-PHENYLETHYL]-DIPHENYL-PHOSPHINITE)(1,5-COD)IRIDIUM (
((4S,5S)-(-)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl)-2-phenylethyl]-diphenylphosphinite)(1,5-COD)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phen
((4S,5S)-(-)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydro-oxazol-4-yl)-2-phenylethyl]-diphenylphosphinite)(1,5-COD)iridium(I)tetrakis-(3,5-bis(trifluoromethyl)phenyl
((4S,5S)-(+)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl)-2-phenylethyl]-diphenylphosphinite)(1,5-COD)i
((4S,5S)-(+)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydro-oxazol-4-yl)-2-phenylethyl]-diphenyl-phosphinite)(1,5-COD)iridium(I) tetrakis(3,5-bis(trifluoromethy
1,5-Cyclooctadiene{[dibenzyl((4S,5S)-5-Methyl-2-phenyl-4,5-dihydro-4-oxazolyl)Methyl]diphenylphosphinite κN:κP}iridiuM(I) tetrakis(3,5-bis(trifluoroMethyl)phenyl)
Ubaphox
[((4S,5S)-Ph2-Ubaphox)Ir(COD)]BARF

MDL Number

MFCD06658140

FAQ

What are the physical and chemical properties of [1-benzyl-1-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl]-2-phenyl-ethoxy]-diphenyl-phosphane;cyclooctane;iridium(1+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CAS: 405235-55-4)?

The compound has a crystalline form and a molecular weight of approximately 1200 g/mol. It is soluble in organic solvents such as dichloromethane and toluene. Chemically, it is stable under normal conditions but can react with strong acids and bases. Its reactivity is influenced by the presence of the iridium and borane groups, making it suitable for various catalytic reactions.

How is [1-benzyl-1-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl]-2-phenyl-ethoxy]-diphenyl-phosphane;cyclooctane;iridium(1+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CAS: 405235-55-4) typically synthesized?

The compound is typically synthesized through a multi-step process involving the reaction of diphenylphosphane, cyclooctane, iridium, and tetrakis[3,5-bis(trifluoromethyl)phenyl]boronide. The synthesis involves careful control of conditions to achieve high selectivity and yield, often using catalytic amounts of iridium complexes.

What industries use [1-benzyl-1-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl]-2-phenyl-ethoxy]-diphenyl-phosphane;cyclooctane;iridium(1+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CAS: 405235-55-4)?

This compound is primarily used in the pharmaceutical and chemical industries for the synthesis of complex organic molecules. It is also used in the development of new materials and sensors due to its unique electronic properties.

What precautions should be taken when handling [1-benzyl-1-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl]-2-phenyl-ethoxy]-diphenyl-phosphane;cyclooctane;iridium(1+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CAS: 405235-55-4)?

When handling this compound, it is essential to use personal protective equipment (PPE) such as gloves and goggles. Work should be conducted in a well-ventilated fume hood. In case of spillage, immediately clean up using appropriate materials and consult the Safety Data Sheet (SDS) for further instructions on disposal and cleanup procedures.