1-[2-(1H-pyrazol-1-yl)diiridium-1-yl]-1H-pyrazole; bis(cycloocta-1,5-diene)

• ChemBase ID: 138757
• Molecular Formular: C22H30Ir2N4
• Molecular Mass: 734.9344
• Monoisotopic Mass: 736.17289898
• SMILES: c1cn(nc1)[Ir][Ir]n1nccc1.C1C=CCCC=CC1.C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.c1cnn(c1)[Ir][Ir]n1cccn1
• InChI: InChI=1S/2C8H12.2C3H3N2.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2-4-5-3-1;;/h2*1-2,7-8H,3-6H2;2*1-3H;;/q;;2*-1;2*+1
• InChIKey: BYQUSLNZWKXEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)diiridium-1-yl]-1H-pyrazole; bis(cycloocta-1,5-diene)
• IUPAC Traditional name: bis(1,5-cyclooctadiene); 1-[2-(pyrazol-1-yl)diiridium-1-yl]pyrazole
• Synonyms: Bis(1,5-cyclooctadiene)bis(1H-pyrazolato)diiridium; 双(1,5-环辛二烯)双(1H-吡唑)二铱

Database IDs

• CAS Number: 80462-13-1
• MDL Number: MFCD00075095
• PubChem SID: 162233008
• PubChem CID: 71310177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3364186
• LogD (pH = 7.4): 0.33916494
• Log P: 0.3392
• Molar Refractivity: 58.5294 cm^3
• Polarizability: 28.320288 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H24Ir2N4