tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)

C69H66IrN3O3 — CID 171576774

About tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)

tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) (PubChem CID 171576774) has the molecular formula C69H66IrN3O3 and a molecular weight of 1177.52 g/mol. Its IUPAC name is tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+).

Molecular Properties

• Compound Name: tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
• PubChem CID: 171576774
• Molecular Formula: C69H66IrN3O3
• Molecular Weight: 1177.52 g/mol
• Exact Mass: 1177.47
• IUPAC Name: tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
• SMILES: CCc1c[c-]c(-c2ccc(C(C)(C)C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C(C)(C)C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C(C)(C)C)cn2)c2oc3ccccc3c12.[Ir+3]
• InChI: InChI=1S/3C23H22NO.Ir/c3*1-5-15-10-12-17(19-13-11-16(14-24-19)23(2,3)4)22-21(15)18-8-6-7-9-20(18)25-22;/h3*6-11,13-14H,5H2,1-4H3;/q3*-1;+3
• InChIKey: GFEWGIZCXACUJG-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 78.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.52
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?

The IUPAC name of tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) (CID 171576774) is tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+).

What is the SMILES notation for tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?

The canonical SMILES for tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) is CCc1c[c-]c(-c2ccc(C(C)(C)C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C(C)(C)C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C(C)(C)C)cn2)c2oc3ccccc3c12.[Ir+3].

What is the InChIKey of tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?

The InChIKey is GFEWGIZCXACUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H22NO.Ir/c3*1-5-15-10-12-17(19-13-11-16(14-24-19)23(2,3)4)22-21(15)18-8-6-7-9-20(18)25-22;/h3*6-11,13-14H,5H2,1-4H3;/q3*-1;+3.

What are the key properties of tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?

tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) has a molecular weight of 1177.52 g/mol, XLogP of 18.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) is sourced from PubChem (CID 171576774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).