4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium

C39H32IrN2O-2 — CID 162710170

About 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium

4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 162710170) has the molecular formula C39H32IrN2O-2 and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 162710170
• Molecular Formula: C39H32IrN2O-2
• Molecular Weight: 738.93 g/mol
• Exact Mass: 739.23
• IUPAC Name: 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc3oc4ccccc4c3c2)c1.[2H]C([2H])(c1ccccc1)c1ccc[c-]c1-c1ccccn1.[Ir]
• InChI: InChI=1S/C21H18NO.C18H14N.Ir/c1-21(2,3)15-10-11-22-18(13-15)14-8-9-20-17(12-14)16-6-4-5-7-19(16)23-20;1-2-8-15(9-3-1)14-16-10-4-5-11-17(16)18-12-6-7-13-19-18;/h4-7,9-13H,1-3H3;1-10,12-13H,14H2;/q2*-1;/i;14D2
• InChIKey: FKDHIANWKVOOTQ-YYWUDGSWSA-N
• XLogP: 9.88
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium (CID 162710170) is 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium is CC(C)(C)c1ccnc(-c2[c-]cc3oc4ccccc4c3c2)c1.[2H]C([2H])(c1ccccc1)c1ccc[c-]c1-c1ccccn1.[Ir].

What is the InChIKey of 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is FKDHIANWKVOOTQ-YYWUDGSWSA-N. The full InChI is InChI=1S/C21H18NO.C18H14N.Ir/c1-21(2,3)15-10-11-22-18(13-15)14-8-9-20-17(12-14)16-6-4-5-7-19(16)23-20;1-2-8-15(9-3-1)14-16-10-4-5-11-17(16)18-12-6-7-13-19-18;/h4-7,9-13H,1-3H3;1-10,12-13H,14H2;/q2*-1;/i;14D2;.

What are the key properties of 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium?

4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 738.93 g/mol, XLogP of 9.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 162710170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).