4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C35H29IrN3OS-2 — CID 168828279

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 168828279) has the molecular formula C35H29IrN3OS-2 and a molecular weight of 734.94 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 168828279
• Molecular Formula: C35H29IrN3OS-2
• Molecular Weight: 734.94 g/mol
• Exact Mass: 735.19
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4sc(C)c(C)c4n3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C21H15N2OS.C14H14N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)22-11)17-9-10-18-19(23-17)12(2)13(3)25-18;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-5,7-10H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3
• InChIKey: MESUFAOWOQBWHM-GXXYEPOPSA-N
• XLogP: 9.45
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 168828279) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4sc(C)c(C)c4n3)[c-]ccc12.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The InChIKey is MESUFAOWOQBWHM-GXXYEPOPSA-N. The full InChI is InChI=1S/C21H15N2OS.C14H14N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)22-11)17-9-10-18-19(23-17)12(2)13(3)25-18;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-5,7-10H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;;.

What are the key properties of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 734.94 g/mol, XLogP of 9.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 168828279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).