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

C45H40IrN2OS-2 — CID 168829239

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium (PubChem CID 168829239) has the molecular formula C45H40IrN2OS-2 and a molecular weight of 849.11 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium
• PubChem CID: 168829239
• Molecular Formula: C45H40IrN2OS-2
• Molecular Weight: 849.11 g/mol
• Exact Mass: 849.25
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc2c(ccc3c4cc[c-]c(-c5cc(C(C)C)c(-c6c(C)cccc6C)cn5)c4oc23)s1.[Ir]
• InChI: InChI=1S/C31H26NOS.C14H14N.Ir/c1-17(2)24-15-27(32-16-26(24)29-18(3)8-6-9-19(29)4)23-11-7-10-21-22-12-13-28-25(14-20(5)34-28)31(22)33-30(21)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-10,12-17H,1-5H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: UAYOCMZVZVJWJR-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.11
LogP ≤ 5	12.85
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 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium (CID 168829239) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium.

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

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc2c(ccc3c4cc[c-]c(-c5cc(C(C)C)c(-c6c(C)cccc6C)cn5)c4oc23)s1.[Ir].

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

The InChIKey is UAYOCMZVZVJWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NOS.C14H14N.Ir/c1-17(2)24-15-27(32-16-26(24)29-18(3)8-6-9-19(29)4)23-11-7-10-21-22-12-13-28-25(14-20(5)34-28)31(22)33-30(21)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-10,12-17H,1-5H3;4-6,8-9H,1-3H3;/q2*-1;.

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium has a molecular weight of 849.11 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium is sourced from PubChem (CID 168829239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).