bis[4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl](cyano)methylium triphenylphosphane dichlororheniumoylolate

• ChemBase ID: 142702
• Molecular Formular: C46H47Cl2N3O4PRe
• Molecular Mass: 993.969841
• Monoisotopic Mass: 993.22387699
• SMILES: CC(C)(C)c1ccc(cc1)C1COC(=N1)[C+](C#N)C1=NC(CO1)c1ccc(cc1)C(C)(C)C.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O-][Re](=O)(Cl)Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O-][Re](=O)(Cl)Cl.N#C[C+](C1=NC(CO1)c1ccc(cc1)C(C)(C)C)C1=NC(CO1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H32N3O2.C18H15P.2ClH.2O.Re/c1-27(2,3)20-11-7-18(8-12-20)23-16-32-25(30-23)22(15-29)26-31-24(17-33-26)19-9-13-21(14-10-19)28(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h7-14,23-24H,16-17H2,1-6H3;1-15H;2*1H;;;/q+1;;;;;-1;+2/p-2
• InChIKey: MZSRJXYWFIEKMG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl](cyano)methylium triphenylphosphane dichlororheniumoylolate
• IUPAC Traditional name: bis[4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl](cyano)methylium triphenylphosphane dichlororheniumoylolate
• Synonyms: (Bis-((4S,4′S)-tert-butylphenyl)-4,5-dihydro-2-oxazolyl)acetonitrileoxo(dichlorotriphenylphosphine oxide)rhenium(V); (双-((4S,4′S)-叔丁基苯基)-4,5-二氢-2-噁唑基)乙腈氧代(二氯三苯基磷化氧化物)铼(V)

Database IDs

• PubChem SID: 162236928
• PubChem CID: 71310777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.009528
• LogD (pH = 7.4): 5.0095277
• Log P: 5.0095277
• Molar Refractivity: 129.4782 cm^3
• Polarizability: 50.329456 Å^3
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 266-279 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C46H47Cl2N3O4PRe

DETAILS

Sigma Aldrich - 706353

Application
Catalyst for the highly enantioselective reduction of phosphinyl imines in the presence of dimethylphenylsilane as the hydrogen source.1
Packaging
100 mg in glass bottle