1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium

C61H55F2IrN3O-2 — CID 170537621

About 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 170537621) has the molecular formula C61H55F2IrN3O-2 and a molecular weight of 1078.36 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 170537621
• Molecular Formula: C61H55F2IrN3O-2
• Molecular Weight: 1078.36 g/mol
• Exact Mass: 1078.41
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C(C)(C)c1cc(-c2ccc(C(C)(C)F)cc2)cc(C([2H])(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir]
• InChI: InChI=1S/C46H40FN2O.C15H15FN.Ir/c1-28(2)38-25-33(31-19-22-34(23-20-31)46(5,6)47)26-39(29(3)4)43(38)49-41-18-11-10-17-40(41)48-45(49)37-16-12-15-36-35-24-21-32(27-42(35)50-44(36)37)30-13-8-7-9-14-30;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-15,17-29H,1-6H3;4,6-10H,1-3H3;/q2*-1;/i28D,29D
• InChIKey: DATIHUJRSRVKRJ-KCXBGORRSA-N
• XLogP: 17.16
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.36
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium (CID 170537621) is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C(C)(C)c1cc(-c2ccc(C(C)(C)F)cc2)cc(C([2H])(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir].

What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is DATIHUJRSRVKRJ-KCXBGORRSA-N. The full InChI is InChI=1S/C46H40FN2O.C15H15FN.Ir/c1-28(2)38-25-33(31-19-22-34(23-20-31)46(5,6)47)26-39(29(3)4)43(38)49-41-18-11-10-17-40(41)48-45(49)37-16-12-15-36-35-24-21-32(27-42(35)50-44(36)37)30-13-8-7-9-14-30;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-15,17-29H,1-6H3;4,6-10H,1-3H3;/q2*-1;/i28D,29D;;.

What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 1078.36 g/mol, XLogP of 17.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 170537621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).