8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine

C37H31IrN2OS — CID 168828488

About 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine (PubChem CID 168828488) has the molecular formula C37H31IrN2OS and a molecular weight of 745.96 g/mol. Its IUPAC name is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine
• PubChem CID: 168828488
• Molecular Formula: C37H31IrN2OS
• Molecular Weight: 745.96 g/mol
• Exact Mass: 746.19
• IUPAC Name: 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1csc2[c-]c(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc12)C(C)(C)C.[Ir+3]
• InChI: InChI=1S/C25H21NOS.C12H10N.Ir/c1-15-8-10-21-20-7-5-6-19(23(20)27-24(21)26-15)16-9-11-18-17(13-25(2,3)4)14-28-22(18)12-16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7-11,14H,13H2,1-4H3;2-5,7-9H,1H3;/q-2;-1;+3/i13D2
• InChIKey: WQVSAFPGZMCOHQ-DKGKLUEFSA-N
• XLogP: 10.21
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.96
LogP ≤ 5	10.21
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 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine?

The IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine (CID 168828488) is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine.

What is the SMILES notation for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine?

The canonical SMILES for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1csc2[c-]c(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc12)C(C)(C)C.[Ir+3].

What is the InChIKey of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine?

The InChIKey is WQVSAFPGZMCOHQ-DKGKLUEFSA-N. The full InChI is InChI=1S/C25H21NOS.C12H10N.Ir/c1-15-8-10-21-20-7-5-6-19(23(20)27-24(21)26-15)16-9-11-18-17(13-25(2,3)4)14-28-22(18)12-16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7-11,14H,13H2,1-4H3;2-5,7-9H,1H3;/q-2;-1;+3/i13D2;;.

What are the key properties of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine?

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine has a molecular weight of 745.96 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-7H-1-benzothiophen-7-id-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+);5-methyl-2-phenylpyridine is sourced from PubChem (CID 168828488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).