iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine

C34H26IrN2OS-2 — CID 168829214

About iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine

iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine (PubChem CID 168829214) has the molecular formula C34H26IrN2OS-2 and a molecular weight of 708.92 g/mol. Its IUPAC name is iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
• PubChem CID: 168829214
• Molecular Formula: C34H26IrN2OS-2
• Molecular Weight: 708.92 g/mol
• Exact Mass: 709.18
• IUPAC Name: iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccc4sc(C)cc4c23)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)15-5-4-6-16-21-17-10-14(3)25-20(17)8-7-19(21)24-22(15)16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3
• InChIKey: ZZOKYYDOFLKANO-ADBWCSELSA-N
• XLogP: 9.44
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.92
LogP ≤ 5	9.44
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;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine?

The IUPAC name of iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine (CID 168829214) is iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine.

What is the SMILES notation for iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine?

The canonical SMILES for iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccc4sc(C)cc4c23)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine?

The InChIKey is ZZOKYYDOFLKANO-ADBWCSELSA-N. The full InChI is InChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)15-5-4-6-16-21-17-10-14(3)25-20(17)8-7-19(21)24-22(15)16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;;.

What are the key properties of iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine?

iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine has a molecular weight of 708.92 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).