iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C31H21IrN3OS-2 — CID 168828732

About iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168828732) has the molecular formula C31H21IrN3OS-2 and a molecular weight of 678.83 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 168828732
• Molecular Formula: C31H21IrN3OS-2
• Molecular Weight: 678.83 g/mol
• Exact Mass: 679.12
• IUPAC Name: iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4sccc4n3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C19H11N2OS.C12H10N.Ir/c1-11-5-6-13-12-3-2-4-14(18(12)22-19(13)20-11)15-7-8-17-16(21-15)9-10-23-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-3,5-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3
• InChIKey: OYMVGKLTCRECAH-GXXYEPOPSA-N
• XLogP: 8.22
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168828732) is iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4sccc4n3)[c-]ccc12.[Ir].

What is the InChIKey of iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is OYMVGKLTCRECAH-GXXYEPOPSA-N. The full InChI is InChI=1S/C19H11N2OS.C12H10N.Ir/c1-11-5-6-13-12-3-2-4-14(18(12)22-19(13)20-11)15-7-8-17-16(21-15)9-10-23-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-3,5-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3;;.

What are the key properties of iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 678.83 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168828732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).