8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine

C35H33IrN3O-2 — CID 169281762

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 169281762) has the molecular formula C35H33IrN3O-2 and a molecular weight of 714.95 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
• PubChem CID: 169281762
• Molecular Formula: C35H33IrN3O-2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 715.30
• IUPAC Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C22H21N2O.C13H12N.Ir/c1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h5-6,8-12H,13H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,13D2;1D3,2D3
• InChIKey: GRHISJGTSCRBMM-GVYQTDOJSA-N
• XLogP: 8.90
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	8.90
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-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (CID 169281762) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

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

The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

The InChIKey is GRHISJGTSCRBMM-GVYQTDOJSA-N. The full InChI is InChI=1S/C22H21N2O.C13H12N.Ir/c1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h5-6,8-12H,13H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,13D2;1D3,2D3;.

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

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 714.95 g/mol, XLogP of 8.90, 6 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-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 169281762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).