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

C35H28IrN2OS-2 — CID 168829580

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine (PubChem CID 168829580) has the molecular formula C35H28IrN2OS-2 and a molecular weight of 716.91 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine
• PubChem CID: 168829580
• Molecular Formula: C35H28IrN2OS-2
• Molecular Weight: 716.91 g/mol
• Exact Mass: 717.16
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc(-c2[c-]ccc3c2oc2ccc4sc(C)cc4c23)nc1.[Ir]
• InChI: InChI=1S/C21H14NOS.C14H14N.Ir/c1-12-6-7-17(22-11-12)14-4-3-5-15-20-16-10-13(2)24-19(16)9-8-18(20)23-21(14)15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3,5-11H,1-2H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: KEIBPMVNHBECDY-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	9.75
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;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine (CID 168829580) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine.

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

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc(-c2[c-]ccc3c2oc2ccc4sc(C)cc4c23)nc1.[Ir].

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

The InChIKey is KEIBPMVNHBECDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14NOS.C14H14N.Ir/c1-12-6-7-17(22-11-12)14-4-3-5-15-20-16-10-13(2)24-19(16)9-8-18(20)23-21(14)15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3,5-11H,1-2H3;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;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine?

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine has a molecular weight of 716.91 g/mol, XLogP of 9.75, 2 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;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine is sourced from PubChem (CID 168829580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).