2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine

C38H34IrN2OS-2 — CID 168830093

About 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine

2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168830093) has the molecular formula C38H34IrN2OS-2 and a molecular weight of 758.99 g/mol. Its IUPAC name is 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 168830093
• Molecular Formula: C38H34IrN2OS-2
• Molecular Weight: 758.99 g/mol
• Exact Mass: 759.20
• IUPAC Name: 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.Cc1sc2c(ccc3c4cc[c-]c(-c5cc(CC(C)(C)C)ccn5)c4oc32)c1C.[Ir]
• InChI: InChI=1S/C26H24NOS.C12H10N.Ir/c1-15-16(2)29-25-18(15)9-10-20-19-7-6-8-21(23(19)28-24(20)25)22-13-17(11-12-27-22)14-26(3,4)5;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-13H,14H2,1-5H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: RQCWELYTONIGBT-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.99
LogP ≤ 5	10.72
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-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 168830093) is 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1sc2c(ccc3c4cc[c-]c(-c5cc(CC(C)(C)C)ccn5)c4oc32)c1C.[Ir].

What is the InChIKey of 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The InChIKey is RQCWELYTONIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NOS.C12H10N.Ir/c1-15-16(2)29-25-18(15)9-10-20-19-7-6-8-21(23(19)28-24(20)25)22-13-17(11-12-27-22)14-26(3,4)5;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-13H,14H2,1-5H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 758.99 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168830093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).