2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide

C40H36IrN4O-2 — CID 169300683

About 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide (PubChem CID 169300683) has the molecular formula C40H36IrN4O-2 and a molecular weight of 792.04 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide
• PubChem CID: 169300683
• Molecular Formula: C40H36IrN4O-2
• Molecular Weight: 792.04 g/mol
• Exact Mass: 792.32
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide
• SMILES: [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1n[c-]c(-c2ccccn2)cn1.[Ir]
• InChI: InChI=1S/C30H28NO.C10H8N3.Ir/c1-19-15-21(17-30(3,4)5)13-14-22(19)26-16-27(31-18-20(26)2)25-11-8-10-24-23-9-6-7-12-28(23)32-29(24)25;1-8-12-6-9(7-13-8)10-4-2-3-5-11-10;/h6-10,12-16,18H,17H2,1-5H3;2-6H,1H3;/q2*-1;/i1D3,2D3,17D2;1D3
• InChIKey: GHUHAUCRPPLRSZ-VSWYXIEZSA-N
• XLogP: 9.97
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.04
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide (CID 169300683) is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1n[c-]c(-c2ccccn2)cn1.[Ir].

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

The InChIKey is GHUHAUCRPPLRSZ-VSWYXIEZSA-N. The full InChI is InChI=1S/C30H28NO.C10H8N3.Ir/c1-19-15-21(17-30(3,4)5)13-14-22(19)26-16-27(31-18-20(26)2)25-11-8-10-24-23-9-6-7-12-28(23)32-29(24)25;1-8-12-6-9(7-13-8)10-4-2-3-5-11-10;/h6-10,12-16,18H,17H2,1-5H3;2-6H,1H3;/q2*-1;/i1D3,2D3,17D2;1D3;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide has a molecular weight of 792.04 g/mol, XLogP of 9.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide is sourced from PubChem (CID 169300683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).