2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine

C41H32IrN2OS-2 — CID 168829439

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine (PubChem CID 168829439) has the molecular formula C41H32IrN2OS-2 and a molecular weight of 793.00 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
• PubChem CID: 168829439
• Molecular Formula: C41H32IrN2OS-2
• Molecular Weight: 793.00 g/mol
• Exact Mass: 793.19
• IUPAC Name: 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
• SMILES: Cc1cccc(C)c1-c1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C30H24NOS.C11H8N.Ir/c1-17(2)24-15-26(31-16-25(24)28-18(3)7-5-8-19(28)4)22-10-6-9-20-21-11-12-27-23(13-14-33-27)30(21)32-29(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-17H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: AZGTYPAMIGEWJZ-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.00
LogP ≤ 5	11.62
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 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine?

The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine (CID 168829439) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine?

The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine is Cc1cccc(C)c1-c1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine?

The InChIKey is AZGTYPAMIGEWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24NOS.C11H8N.Ir/c1-17(2)24-15-26(31-16-25(24)28-18(3)7-5-8-19(28)4)22-10-6-9-20-21-11-12-27-23(13-14-33-27)30(21)32-29(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-17H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine?

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine has a molecular weight of 793.00 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).