8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine

C36H32IrN3OS- — CID 168828418

About 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine (PubChem CID 168828418) has the molecular formula C36H32IrN3OS- and a molecular weight of 751.99 g/mol. Its IUPAC name is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
• PubChem CID: 168828418
• Molecular Formula: C36H32IrN3OS-
• Molecular Weight: 751.99 g/mol
• Exact Mass: 752.22
• IUPAC Name: 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4c(C([2H])([2H])C(C)(C)C)c(C)sc4n3)cccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H24N2OS.C11H8N.Ir/c1-14-9-10-17-16-7-6-8-19(22(16)28-23(17)26-14)21-12-11-18-20(13-25(3,4)5)15(2)29-24(18)27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12H,13H2,1-5H3;1-6,8-9H;/q;-1;/i1D3,13D2
• InChIKey: SIUWDYKCCZNPBK-IYFXUCHISA-N
• XLogP: 10.01
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.99
LogP ≤ 5	10.01
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-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?

The IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine (CID 168828418) is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?

The canonical SMILES for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4c(C([2H])([2H])C(C)(C)C)c(C)sc4n3)cccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?

The InChIKey is SIUWDYKCCZNPBK-IYFXUCHISA-N. The full InChI is InChI=1S/C25H24N2OS.C11H8N.Ir/c1-14-9-10-17-16-7-6-8-19(22(16)28-23(17)26-14)21-12-11-18-20(13-25(3,4)5)15(2)29-24(18)27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12H,13H2,1-5H3;1-6,8-9H;/q;-1;/i1D3,13D2;;.

What are the key properties of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine has a molecular weight of 751.99 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168828418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).