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

C47H40IrN2O-2 — CID 166502931

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

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 166502931) has the molecular formula C47H40IrN2O-2 and a molecular weight of 849.12 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 166502931
• Molecular Formula: C47H40IrN2O-2
• Molecular Weight: 849.12 g/mol
• Exact Mass: 849.33
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]ccc(-c3ccccc3C([2H])([2H])[2H])c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C28H24NO.C19H16N.Ir/c1-28(2,3)18-19-11-13-20(14-12-19)21-15-16-29-25(17-21)24-9-6-8-23-22-7-4-5-10-26(22)30-27(23)24;1-14-10-11-19(20-13-14)17-8-5-7-16(12-17)18-9-4-3-6-15(18)2;/h4-8,10-17H,18H2,1-3H3;3-7,9-13H,1-2H3;/q2*-1;/i18D2;1D3,2D3
• InChIKey: JOFIHMSCLNDGFD-OLTUGVITSA-N
• XLogP: 12.53
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.12
LogP ≤ 5	12.53
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-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine (CID 166502931) is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc(-c3ccccc3C([2H])([2H])[2H])c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1)C(C)(C)C.[Ir].

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

The InChIKey is JOFIHMSCLNDGFD-OLTUGVITSA-N. The full InChI is InChI=1S/C28H24NO.C19H16N.Ir/c1-28(2,3)18-19-11-13-20(14-12-19)21-15-16-29-25(17-21)24-9-6-8-23-22-7-4-5-10-26(22)30-27(23)24;1-14-10-11-19(20-13-14)17-8-5-7-16(12-17)18-9-4-3-6-15(18)2;/h4-8,10-17H,18H2,1-3H3;3-7,9-13H,1-2H3;/q2*-1;/i18D2;1D3,2D3;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 849.12 g/mol, XLogP of 12.53, 7 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-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 166502931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).