4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine

C44H38IrN2OS-2 — CID 168829280

About 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine

4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 168829280) has the molecular formula C44H38IrN2OS-2 and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
• PubChem CID: 168829280
• Molecular Formula: C44H38IrN2OS-2
• Molecular Weight: 835.09 g/mol
• Exact Mass: 835.23
• IUPAC Name: 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
• SMILES: Cc1cc2ccc3c4cc[c-]c(-c5cc(-c6c(C)cccc6C)c(CC(C)(C)C)cn5)c4oc3c2s1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C33H30NOS.C11H8N.Ir/c1-19-9-7-10-20(2)29(19)27-16-28(34-18-23(27)17-33(4,5)6)26-12-8-11-24-25-14-13-22-15-21(3)36-32(22)31(25)35-30(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-11,13-16,18H,17H2,1-6H3;1-6,8-9H;/q2*-1
• InChIKey: UVVVJPOYNNKYKO-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	12.39
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 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The IUPAC name of 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine (CID 168829280) is 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The canonical SMILES for 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine is Cc1cc2ccc3c4cc[c-]c(-c5cc(-c6c(C)cccc6C)c(CC(C)(C)C)cn5)c4oc3c2s1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The InChIKey is UVVVJPOYNNKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30NOS.C11H8N.Ir/c1-19-9-7-10-20(2)29(19)27-16-28(34-18-23(27)17-33(4,5)6)26-12-8-11-24-25-14-13-22-15-21(3)36-32(22)31(25)35-30(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-11,13-16,18H,17H2,1-6H3;1-6,8-9H;/q2*-1;.

What are the key properties of 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 835.09 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).