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

C46H43FIrN4O-2 — CID 164827218

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

7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 164827218) has the molecular formula C46H43FIrN4O-2 and a molecular weight of 882.11 g/mol. Its IUPAC name is 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 164827218
• Molecular Formula: C46H43FIrN4O-2
• Molecular Weight: 882.11 g/mol
• Exact Mass: 882.32
• IUPAC Name: 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cncc(C(C)(C)C)c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
• InChI: InChI=1S/C34H34N3O.C12H9FN.Ir/c1-20(2)22-13-10-14-23(21(3)4)30(22)37-31-27(34(5,6)7)18-35-19-28(31)36-33(37)26-16-11-15-25-24-12-8-9-17-29(24)38-32(25)26;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h8-15,17-21H,1-7H3;2-3,5-8H,1H3;/q2*-1;/i;1D3
• InChIKey: KFXIAHPAURLVGH-ICMJTWPQSA-N
• XLogP: 12.33
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.11
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium (CID 164827218) is 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium.

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

The canonical SMILES for 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cncc(C(C)(C)C)c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].

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

The InChIKey is KFXIAHPAURLVGH-ICMJTWPQSA-N. The full InChI is InChI=1S/C34H34N3O.C12H9FN.Ir/c1-20(2)22-13-10-14-23(21(3)4)30(22)37-31-27(34(5,6)7)18-35-19-28(31)36-33(37)26-16-11-15-25-24-12-8-9-17-29(24)38-32(25)26;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h8-15,17-21H,1-7H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;.

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

7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 882.11 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 164827218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).