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

C48H50IrN2O-2 — CID 162452874

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

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 162452874) has the molecular formula C48H50IrN2O-2 and a molecular weight of 874.23 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 162452874
• Molecular Formula: C48H50IrN2O-2
• Molecular Weight: 874.23 g/mol
• Exact Mass: 874.43
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C31H30NO.C17H20N.Ir/c1-6-31(5,7-2)22-15-16-23(20(3)17-22)27-18-28(32-19-21(27)4)26-13-10-12-25-24-11-8-9-14-29(24)33-30(25)26;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-12,14-19H,6-7H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i3D3,4D3;1D3,11D2
• InChIKey: IONCITMSYYXPRG-ZYCUUVHYSA-N
• XLogP: 13.25
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.23
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 162452874) is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H].[Ir].

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

The InChIKey is IONCITMSYYXPRG-ZYCUUVHYSA-N. The full InChI is InChI=1S/C31H30NO.C17H20N.Ir/c1-6-31(5,7-2)22-15-16-23(20(3)17-22)27-18-28(32-19-21(27)4)26-13-10-12-25-24-11-8-9-14-29(24)33-30(25)26;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-12,14-19H,6-7H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i3D3,4D3;1D3,11D2;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 874.23 g/mol, XLogP of 13.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 162452874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).