4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C49H48IrN2O-2 — CID 176590469

About 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 176590469) has the molecular formula C49H48IrN2O-2 and a molecular weight of 882.21 g/mol. Its IUPAC name is 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 176590469
• Molecular Formula: C49H48IrN2O-2
• Molecular Weight: 882.21 g/mol
• Exact Mass: 882.40
• IUPAC Name: 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C37H38NO.C12H10N.Ir/c1-22-18-25(35(3,4)5)15-16-26(22)28-20-31(38-21-23(28)2)24-14-17-30-29(19-24)34-33(37(8,9)36(30,6)7)27-12-10-11-13-32(27)39-34;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h10-13,15-21H,1-9H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3
• InChIKey: VIXZJTYPNLUYGG-ZMJULBLGSA-N
• XLogP: 12.97
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.21
LogP ≤ 5	12.97
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-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 176590469) is 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is VIXZJTYPNLUYGG-ZMJULBLGSA-N. The full InChI is InChI=1S/C37H38NO.C12H10N.Ir/c1-22-18-25(35(3,4)5)15-16-26(22)28-20-31(38-21-23(28)2)24-14-17-30-29(19-24)34-33(37(8,9)36(30,6)7)27-12-10-11-13-32(27)39-34;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h10-13,15-21H,1-9H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;.

What are the key properties of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 882.21 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176590469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).