iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine

C42H32IrN2O-2 — CID 162707327

About iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine

iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162707327) has the molecular formula C42H32IrN2O-2 and a molecular weight of 775.97 g/mol. Its IUPAC name is iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 162707327
• Molecular Formula: C42H32IrN2O-2
• Molecular Weight: 775.97 g/mol
• Exact Mass: 776.23
• IUPAC Name: iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccc4ccccc4c23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C30H22NO.C12H10N.Ir/c1-30(2,21-10-4-3-5-11-21)22-17-18-31-26(19-22)24-13-8-14-25-28-23-12-7-6-9-20(23)15-16-27(28)32-29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-12,14-19H,1-2H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: VGFUEFZNQFQYMQ-ICMJTWPQSA-N
• XLogP: 10.78
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	10.78
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-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (CID 162707327) is iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccc4ccccc4c23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is VGFUEFZNQFQYMQ-ICMJTWPQSA-N. The full InChI is InChI=1S/C30H22NO.C12H10N.Ir/c1-30(2,21-10-4-3-5-11-21)22-17-18-31-26(19-22)24-13-8-14-25-28-23-12-7-6-9-20(23)15-16-27(28)32-29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-12,14-19H,1-2H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?

iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 775.97 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162707327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).