iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C34H24IrN2O-2 — CID 140825794

About iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 140825794) has the molecular formula C34H24IrN2O-2 and a molecular weight of 674.83 g/mol. Its IUPAC name is iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 140825794
• Molecular Formula: C34H24IrN2O-2
• Molecular Weight: 674.83 g/mol
• Exact Mass: 675.19
• IUPAC Name: iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2c(oc3cc4ccccc4cc32)c1-c1ccccn1
• InChI: InChI=1S/C21H12NO.C13H12N.Ir/c1-2-7-15-13-20-18(12-14(15)6-1)16-8-5-9-17(21(16)23-20)19-10-3-4-11-22-19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-8,10-13H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: IYNUKDHWBSHUJQ-RUHQGNAASA-N
• XLogP: 8.76
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	8.76
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-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 140825794) is iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2c(oc3cc4ccccc4cc32)c1-c1ccccn1.

What is the InChIKey of iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is IYNUKDHWBSHUJQ-RUHQGNAASA-N. The full InChI is InChI=1S/C21H12NO.C13H12N.Ir/c1-2-7-15-13-20-18(12-14(15)6-1)16-8-5-9-17(21(16)23-20)19-10-3-4-11-22-19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-8,10-13H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 674.83 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 140825794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).