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

C40H30IrN2OS-2 — CID 168829831

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

4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 168829831) has the molecular formula C40H30IrN2OS-2 and a molecular weight of 778.98 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
• PubChem CID: 168829831
• Molecular Formula: C40H30IrN2OS-2
• Molecular Weight: 778.98 g/mol
• Exact Mass: 779.17
• IUPAC Name: 4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
• SMILES: Cc1cc2c(ccc3c4cc[c-]c(-c5cc(-c6c(C)cccc6C)c(C)cn5)c4oc23)s1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C29H22NOS.C11H8N.Ir/c1-16-7-5-8-17(2)27(16)23-14-25(30-15-18(23)3)22-10-6-9-20-21-11-12-26-24(13-19(4)32-26)29(21)31-28(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-15H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: ZFVQASKDZOMTBE-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.98
LogP ≤ 5	11.11
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-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The IUPAC name of 4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine (CID 168829831) is 4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine.

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

The canonical SMILES for 4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine is Cc1cc2c(ccc3c4cc[c-]c(-c5cc(-c6c(C)cccc6C)c(C)cn5)c4oc23)s1.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is ZFVQASKDZOMTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NOS.C11H8N.Ir/c1-16-7-5-8-17(2)27(16)23-14-25(30-15-18(23)3)22-10-6-9-20-21-11-12-26-24(13-19(4)32-26)29(21)31-28(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-15H,1-4H3;1-6,8-9H;/q2*-1;.

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

4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 778.98 g/mol, XLogP of 11.11, 3 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-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).