6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C40H34IrN6O-2 — CID 164826327

About 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 164826327) has the molecular formula C40H34IrN6O-2 and a molecular weight of 809.99 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 164826327
• Molecular Formula: C40H34IrN6O-2
• Molecular Weight: 809.99 g/mol
• Exact Mass: 810.26
• IUPAC Name: 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ncnnc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C28H24N5O.C12H10N.Ir/c1-16(2)18-10-7-11-19(17(3)4)24(18)33-27(31-26-28(33)32-30-15-29-26)22-13-8-12-21-20-9-5-6-14-23(20)34-25(21)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-12,14-17H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: CCKDESVAOWKGNJ-ICMJTWPQSA-N
• XLogP: 9.68
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 164826327) is 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ncnnc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is CCKDESVAOWKGNJ-ICMJTWPQSA-N. The full InChI is InChI=1S/C28H24N5O.C12H10N.Ir/c1-16(2)18-10-7-11-19(17(3)4)24(18)33-27(31-26-28(33)32-30-15-29-26)22-13-8-12-21-20-9-5-6-14-23(20)34-25(21)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-12,14-17H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 809.99 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e][1,2,4]triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 164826327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).