6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium

C53H49IrN3O-2 — CID 169301606

About 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium

6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium (PubChem CID 169301606) has the molecular formula C53H49IrN3O-2 and a molecular weight of 945.27 g/mol. Its IUPAC name is 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium
• PubChem CID: 169301606
• Molecular Formula: C53H49IrN3O-2
• Molecular Weight: 945.27 g/mol
• Exact Mass: 945.41
• IUPAC Name: 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium
• SMILES: [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C37H31N2O.C16H18N.Ir/c1-23-18-25(20-37(3,4)5)14-15-27(23)32-19-34(39-22-24(32)2)31-13-9-12-29-30-17-16-28(26-10-7-6-8-11-26)33(21-38)36(30)40-35(29)31;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h6-12,14-19,22H,20H2,1-5H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3,15D;11D2
• InChIKey: JLZLIXSEGPTHFW-DCQQYLFRSA-N
• XLogP: 13.99
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.27
LogP ≤ 5	13.99
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-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium?

The IUPAC name of 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium (CID 169301606) is 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium.

What is the SMILES notation for 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium?

The canonical SMILES for 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium is [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium?

The InChIKey is JLZLIXSEGPTHFW-DCQQYLFRSA-N. The full InChI is InChI=1S/C37H31N2O.C16H18N.Ir/c1-23-18-25(20-37(3,4)5)14-15-27(23)32-19-34(39-22-24(32)2)31-13-9-12-29-30-17-16-28(26-10-7-6-8-11-26)33(21-38)36(30)40-35(29)31;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h6-12,14-19,22H,20H2,1-5H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3,15D;11D2;.

What are the key properties of 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium?

6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium has a molecular weight of 945.27 g/mol, XLogP of 13.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium is sourced from PubChem (CID 169301606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).