8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine

C43H41IrN3O-2 — CID 171764251

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 171764251) has the molecular formula C43H41IrN3O-2 and a molecular weight of 813.07 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
• PubChem CID: 171764251
• Molecular Formula: C43H41IrN3O-2
• Molecular Weight: 813.07 g/mol
• Exact Mass: 813.32
• IUPAC Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2[c-]cc(C)cc2)cc1C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C29H27N2O.C14H14N.Ir/c1-18-8-6-9-19(2)26(18)24-13-12-22-21-10-7-11-23(27(21)32-28(22)31-24)25-16-20(14-15-30-25)17-29(3,4)5;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-10,12-16H,17H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i17D2;3D3
• InChIKey: TYWOWVGHDBTGKB-LAPSWUQNSA-N
• XLogP: 11.19
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.07
LogP ≤ 5	11.19
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine?

The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine (CID 171764251) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2[c-]cc(C)cc2)cc1C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)c1)C(C)(C)C.[Ir].

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

The InChIKey is TYWOWVGHDBTGKB-LAPSWUQNSA-N. The full InChI is InChI=1S/C29H27N2O.C14H14N.Ir/c1-18-8-6-9-19(2)26(18)24-13-12-22-21-10-7-11-23(27(21)32-28(22)31-24)25-16-20(14-15-30-25)17-29(3,4)5;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-10,12-16H,17H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i17D2;3D3;.

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

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 813.07 g/mol, XLogP of 11.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 171764251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).