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

C35H24IrN2O-2 — CID 168730311

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

iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 168730311) has the molecular formula C35H24IrN2O-2 and a molecular weight of 688.86 g/mol. Its IUPAC name is iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 168730311
• Molecular Formula: C35H24IrN2O-2
• Molecular Weight: 688.86 g/mol
• Exact Mass: 689.20
• IUPAC Name: iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(-c4ccccn4)[c-]ccc23)c([2H])c1[2H].[Ir]
• InChI: InChI=1S/C23H14NO.C12H10N.Ir/c1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-12,14-15H;2-5,7-9H,1H3;/q2*-1;/i1D,2D,3D,8D,9D;1D3
• InChIKey: YLKGQNRGPKRFTJ-XVQNZTTFSA-N
• XLogP: 8.97
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	8.97
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 iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (CID 168730311) is iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(-c4ccccn4)[c-]ccc23)c([2H])c1[2H].[Ir].

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

The InChIKey is YLKGQNRGPKRFTJ-XVQNZTTFSA-N. The full InChI is InChI=1S/C23H14NO.C12H10N.Ir/c1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-12,14-15H;2-5,7-9H,1H3;/q2*-1;/i1D,2D,3D,8D,9D;1D3;.

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

iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 688.86 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 168730311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).