Ir(pq)2acac

• CAS: 337526-95-1
• Catalog Number: ACM337526951
• Category: Organic & Printed Electronics
• Molecular Weight: 1526.4g/mol
• Molecular Formula: C96H180O12
• Synonyms: Acetylacetonatobis(2-phenylquinolinato)iridium;Ir(pq)2acac;(2,4-Pentanedionato)bis[2-(2-quinolinyl)phenyl]iridium(III);PQIr
• IUPAC Name: 17-[1,3-di(octadecanoyloxy)propan-2-yloxycarbonyl]-19-octadecanoyloxy-18-(octadecanoyloxymethyl)nonadec-9-enoic acid
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)C(CCCCCCC=CCCCCCCCC(=O)O)C(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C96H180O12/c1-5-9-13-17-21-25-29-33-37-44-50-56-62-68-74-80-92(99)104-84-88(85-105-93(100)81-75-69-63-57-51-45-38-34-30-26-22-18-14-10-6-2)90(78-72-66-60-54-48-42-41-43-49-55-61-67-73-79-91(97)98)96(103)108-89(86-106-94(101)82-76-70-64-58-52-46-39-35-31-27-23-19-15-11-7-3)87-107-95(102)83-77-71-65-59-53-47-40-36-32-28-24-20-16-12-8-4/h41-42,88-90H,5-40,43-87H2,1-4H3,(H,97,98)
• InChI Key: GXILHLNBXBAHGB-UHFFFAOYSA-N
• Complexity: 1850
• Covalently-Bonded Unit Count: 1
• Exact Mass: 1526.350836g/mol
• Formal Charge: 0
• H-Bond Acceptor: 12
• H-Bond Donor: 1
• Heavy Atom Count: 108
• Monoisotopic Mass: 1525.347481g/mol
• Rotatable Bond Count: 95
• XLogP3: 39.4