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

C33H25IrN3OS-2 — CID 168828401

About 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine

8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 168828401) has the molecular formula C33H25IrN3OS-2 and a molecular weight of 703.87 g/mol. Its IUPAC name is 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 168828401
• Molecular Formula: C33H25IrN3OS-2
• Molecular Weight: 703.87 g/mol
• Exact Mass: 704.14
• IUPAC Name: 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c(-c3cc4c(C)c(C)sc4cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C21H15N2OS.C12H10N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)23-11)18-9-17-12(2)13(3)25-19(17)10-22-18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-10H,1-3H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: JONPHDJJBICPIC-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.87
LogP ≤ 5	8.84
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 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (CID 168828401) is 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c(-c3cc4c(C)c(C)sc4cn3)[c-]ccc12.[Ir].

What is the InChIKey of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The InChIKey is JONPHDJJBICPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2OS.C12H10N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)23-11)18-9-17-12(2)13(3)25-19(17)10-22-18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-10H,1-3H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine has a molecular weight of 703.87 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168828401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).