4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C46H42FIrN5O-2 — CID 171745953

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 171745953) has the molecular formula C46H42FIrN5O-2 and a molecular weight of 903.16 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 171745953
• Molecular Formula: C46H42FIrN5O-2
• Molecular Weight: 903.16 g/mol
• Exact Mass: 903.37
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(-n4nc(C)nc4C)c(F)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C33H30FN4O.C13H12N.Ir/c1-19-18-35-28(15-23(19)17-33(4,5)6)25-14-10-13-24-26-16-27(34)30(38-21(3)36-20(2)37-38)29(32(26)39-31(24)25)22-11-8-7-9-12-22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-13,15-16,18H,17H2,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,17D2;1D3,2D3
• InChIKey: PIMKUBOMALUUPK-BOFZNLHBSA-N
• XLogP: 11.51
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.16
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 171745953) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(-n4nc(C)nc4C)c(F)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is PIMKUBOMALUUPK-BOFZNLHBSA-N. The full InChI is InChI=1S/C33H30FN4O.C13H12N.Ir/c1-19-18-35-28(15-23(19)17-33(4,5)6)25-14-10-13-24-26-16-27(34)30(38-21(3)36-20(2)37-38)29(32(26)39-31(24)25)22-11-8-7-9-12-22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-13,15-16,18H,17H2,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,17D2;1D3,2D3;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 903.16 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(3,5-dimethyl-1,2,4-triazol-1-yl)-8-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171745953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).