iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide

C29H21IrN3O-2 — CID 153485045

About iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide

iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide (PubChem CID 153485045) has the molecular formula C29H21IrN3O-2 and a molecular weight of 622.74 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
• PubChem CID: 153485045
• Molecular Formula: C29H21IrN3O-2
• Molecular Weight: 622.74 g/mol
• Exact Mass: 623.15
• IUPAC Name: iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2oc3c(-c4ccccn4)[c-]ccc3c2n1.[Ir]
• InChI: InChI=1S/C17H11N2O.C12H10N.Ir/c1-11-8-9-15-16(19-11)13-6-4-5-12(17(13)20-15)14-7-2-3-10-18-14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-4,6-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3
• InChIKey: QFSMOJXUOZGCGL-GXXYEPOPSA-N
• XLogP: 7.01
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The IUPAC name of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide (CID 153485045) is iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The canonical SMILES for iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2oc3c(-c4ccccn4)[c-]ccc3c2n1.[Ir].

What is the InChIKey of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The InChIKey is QFSMOJXUOZGCGL-GXXYEPOPSA-N. The full InChI is InChI=1S/C17H11N2O.C12H10N.Ir/c1-11-8-9-15-16(19-11)13-6-4-5-12(17(13)20-15)14-7-2-3-10-18-14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-4,6-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3;;.

What are the key properties of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide has a molecular weight of 622.74 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide is sourced from PubChem (CID 153485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).