[4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline

C56H44IrN2O3-2 — CID 58250839

About [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline

[4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline (PubChem CID 58250839) has the molecular formula C56H44IrN2O3-2 and a molecular weight of 985.20 g/mol. Its IUPAC name is [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline.

Molecular Properties

• Compound Name: [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline
• PubChem CID: 58250839
• Molecular Formula: C56H44IrN2O3-2
• Molecular Weight: 985.20 g/mol
• Exact Mass: 985.30
• IUPAC Name: [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline
• SMILES: Cc1ccc(C2(c3ccc(OCCOc4ccc(C(=O)c5ccc[n-]5)cc4)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C41H35NO3.C15H10N.Ir/c1-27-6-12-31(13-7-27)41(37-25-28(2)8-20-35(37)36-21-9-29(3)26-38(36)41)32-14-18-34(19-15-32)45-24-23-44-33-16-10-30(11-17-33)40(43)39-5-4-22-42-39;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h4-22,25-26H,23-24H2,1-3H3,(H,42,43);1-7,9-11H;/q;-1;/p-1
• InChIKey: NJCWWTXTWIGQEW-UHFFFAOYSA-M
• XLogP: 12.32
• TPSA: 62.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.20
LogP ≤ 5	12.32
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 [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline?

The IUPAC name of [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline (CID 58250839) is [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline.

What is the SMILES notation for [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline?

The canonical SMILES for [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline is Cc1ccc(C2(c3ccc(OCCOc4ccc(C(=O)c5ccc[n-]5)cc4)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline?

The InChIKey is NJCWWTXTWIGQEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H35NO3.C15H10N.Ir/c1-27-6-12-31(13-7-27)41(37-25-28(2)8-20-35(37)36-21-9-29(3)26-38(36)41)32-14-18-34(19-15-32)45-24-23-44-33-16-10-30(11-17-33)40(43)39-5-4-22-42-39;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h4-22,25-26H,23-24H2,1-3H3,(H,42,43);1-7,9-11H;/q;-1;/p-1.

What are the key properties of [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline?

[4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline has a molecular weight of 985.20 g/mol, XLogP of 12.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenoxy]ethoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline is sourced from PubChem (CID 58250839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).