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

C48H39IrN3O-2 — CID 166503332

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

6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 166503332) has the molecular formula C48H39IrN3O-2 and a molecular weight of 874.13 g/mol. Its IUPAC name is 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 166503332
• Molecular Formula: C48H39IrN3O-2
• Molecular Weight: 874.13 g/mol
• Exact Mass: 874.32
• IUPAC Name: 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c(C#N)cccc34)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C29H23N2O.C19H16N.Ir/c1-29(2,3)17-19-10-12-20(13-11-19)21-14-15-31-26(16-21)25-9-5-8-24-23-7-4-6-22(18-30)27(23)32-28(24)25;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-8,10-16H,17H2,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i17D2;1D3,2D3
• InChIKey: SVOKQWHVLLKUSE-YNJYZGFCSA-N
• XLogP: 12.41
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	12.41
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 166503332) is 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c(C#N)cccc34)c2)cc1)C(C)(C)C.[Ir].

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

The InChIKey is SVOKQWHVLLKUSE-YNJYZGFCSA-N. The full InChI is InChI=1S/C29H23N2O.C19H16N.Ir/c1-29(2,3)17-19-10-12-20(13-11-19)21-14-15-31-26(16-21)25-9-5-8-24-23-7-4-6-22(18-30)27(23)32-28(24)25;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-8,10-16H,17H2,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i17D2;1D3,2D3;.

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

6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 874.13 g/mol, XLogP of 12.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166503332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).