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

C42H34IrN2OS-2 — CID 168829399

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

5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine (PubChem CID 168829399) has the molecular formula C42H34IrN2OS-2 and a molecular weight of 807.03 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
• PubChem CID: 168829399
• Molecular Formula: C42H34IrN2OS-2
• Molecular Weight: 807.03 g/mol
• Exact Mass: 807.20
• IUPAC Name: 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
• SMILES: Cc1cc2ccc3c4cc[c-]c(-c5cc(C(C)C)c(-c6c(C)cccc6C)cn5)c4oc3c2s1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H26NOS.C11H8N.Ir/c1-17(2)25-15-27(32-16-26(25)28-18(3)8-6-9-19(28)4)24-11-7-10-22-23-13-12-21-14-20(5)34-31(21)30(23)33-29(22)24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-17H,1-5H3;1-6,8-9H;/q2*-1
• InChIKey: ZTVNEYONIJRHDR-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	11.92
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 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine?

The IUPAC name of 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine (CID 168829399) is 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine.

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

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

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

The InChIKey is ZTVNEYONIJRHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NOS.C11H8N.Ir/c1-17(2)25-15-27(32-16-26(25)28-18(3)8-6-9-19(28)4)24-11-7-10-22-23-13-12-21-14-20(5)34-31(21)30(23)33-29(22)24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-17H,1-5H3;1-6,8-9H;/q2*-1;.

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

5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine has a molecular weight of 807.03 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).