bis((1Z,5Z)-cycloocta-1,5-diene); dimethylcyclodiiridoxane-1,3-diium-2,4-diuide

• ChemBase ID: 303828
• Molecular Formular: C18H30Ir2O2
• Molecular Mass: 662.8636
• Monoisotopic Mass: 664.1504322
• SMILES: C1C=CCCC=CC1.C1C=CCCC=CC1.[O+]1(C)[Ir-][O+](C)[Ir-]1
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.C[O+]1[Ir-][O+]([Ir-]1)C
• InChI: InChI=1S/2C8H12.2CH3O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*1H3;;/q;;2*+1;2*-1/b2*2-1-,8-7-
• InChIKey: BGWIAAATAAWGOI-MIXQCLKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1Z,5Z)-cycloocta-1,5-diene); dimethylcyclodiiridoxane-1,3-diium-2,4-diuide
• IUPAC Traditional name: bis(1,5-cyclooctadiene, (Z,Z)-); dimethylcyclodiiridoxane-1,3-diium-2,4-diuide
• Synonyms: Bis(1,5-cyclooctadiene)di-?-methoxydiiridium(I); 1,5-Cyclooctadiene(methoxy)iridium(I) dimer; Methoxy(cyclooctadiene)iridium(I) dimer; 甲氧基(环辛二烯)铱(I)二聚体

Database IDs

• CAS Number: 12148-71-9
• MDL Number: MFCD08459360

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Warning: Light, Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: Ir nominally 58%

REFERENCES

• Catalyst used in combination with a bipyridine derivative for aromatic C-H borylation of arenes and heteroarenes with Pinacolborane, L17558: Chem. Commun., 2924 (2003).