6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine

C41H33IrN3O-2 — CID 169301575

About 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine

6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine (PubChem CID 169301575) has the molecular formula C41H33IrN3O-2 and a molecular weight of 780.98 g/mol. Its IUPAC name is 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
• PubChem CID: 169301575
• Molecular Formula: C41H33IrN3O-2
• Molecular Weight: 780.98 g/mol
• Exact Mass: 781.26
• IUPAC Name: 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
• SMILES: [2H]c1cc(CC(C)(C)C)cc([2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C30H25N2O.C11H8N.Ir/c1-19-18-32-27(15-26(19)22-11-8-20(9-12-22)16-30(2,3)4)25-7-5-6-24-23-13-10-21(17-31)14-28(23)33-29(24)25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-15,18H,16H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,11D,12D
• InChIKey: QDMFPPXHMCYGOX-MFLFPISYSA-N
• XLogP: 10.43
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

The IUPAC name of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine (CID 169301575) is 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine.

What is the SMILES notation for 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

The canonical SMILES for 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine is [2H]c1cc(CC(C)(C)C)cc([2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

The InChIKey is QDMFPPXHMCYGOX-MFLFPISYSA-N. The full InChI is InChI=1S/C30H25N2O.C11H8N.Ir/c1-19-18-32-27(15-26(19)22-11-8-20(9-12-22)16-30(2,3)4)25-7-5-6-24-23-13-10-21(17-31)14-28(23)33-29(24)25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-15,18H,16H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,11D,12D;;.

What are the key properties of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine has a molecular weight of 780.98 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine is sourced from PubChem (CID 169301575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).