iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline

C55H42IrN2O3-2 — CID 58250833

About iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline

iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline (PubChem CID 58250833) has the molecular formula C55H42IrN2O3-2 and a molecular weight of 971.17 g/mol. Its IUPAC name is iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline.

Molecular Properties

• Compound Name: iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline
• PubChem CID: 58250833
• Molecular Formula: C55H42IrN2O3-2
• Molecular Weight: 971.17 g/mol
• Exact Mass: 971.28
• IUPAC Name: iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline
• SMILES: Cc1ccc(C2(c3ccc(OCCOc4ccc(C(=O)c5ccc[n-]5)cc4)cc3)c3ccccc3-c3ccc(C)cc32)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C40H33NO3.C15H10N.Ir/c1-27-9-14-30(15-10-27)40(36-7-4-3-6-34(36)35-22-11-28(2)26-37(35)40)31-16-20-33(21-17-31)44-25-24-43-32-18-12-29(13-19-32)39(42)38-8-5-23-41-38;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-23,26H,24-25H2,1-2H3,(H,41,42);1-7,9-11H;/q;-1;/p-1
• InChIKey: FNGHXIORFLGVOV-UHFFFAOYSA-M
• XLogP: 12.01
• TPSA: 62.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?

The IUPAC name of iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline (CID 58250833) is iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline.

What is the SMILES notation for iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?

The canonical SMILES for iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline is Cc1ccc(C2(c3ccc(OCCOc4ccc(C(=O)c5ccc[n-]5)cc4)cc3)c3ccccc3-c3ccc(C)cc32)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?

The InChIKey is FNGHXIORFLGVOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H33NO3.C15H10N.Ir/c1-27-9-14-30(15-10-27)40(36-7-4-3-6-34(36)35-22-11-28(2)26-37(35)40)31-16-20-33(21-17-31)44-25-24-43-32-18-12-29(13-19-32)39(42)38-8-5-23-41-38;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-23,26H,24-25H2,1-2H3,(H,41,42);1-7,9-11H;/q;-1;/p-1.

What are the key properties of iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?

iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline has a molecular weight of 971.17 g/mol, XLogP of 12.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;[4-[2-[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline is sourced from PubChem (CID 58250833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).