4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine

C54H46IrN2O-2 — CID 166502963

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine (PubChem CID 166502963) has the molecular formula C54H46IrN2O-2 and a molecular weight of 939.24 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 166502963
• Molecular Formula: C54H46IrN2O-2
• Molecular Weight: 939.24 g/mol
• Exact Mass: 939.38
• IUPAC Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C34H28NO.C20H18N.Ir/c1-34(2,3)22-23-12-14-25(15-13-23)27-18-19-35-31(20-27)30-11-7-10-29-28-17-16-26(21-32(28)36-33(29)30)24-8-5-4-6-9-24;1-14-9-10-20(21-13-14)19-12-18(15(2)11-16(19)3)17-7-5-4-6-8-17;/h4-10,12-21H,22H2,1-3H3;4-13H,3H2,1-2H3;/q2*-1;/i22D2;1D3,2D3
• InChIKey: KGPLDIJBVBPVKS-JJTSQRHYSA-N
• XLogP: 14.58
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.24
LogP ≤ 5	14.58
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-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine (CID 166502963) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)c2)cc1)C(C)(C)C.[Ir].

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

The InChIKey is KGPLDIJBVBPVKS-JJTSQRHYSA-N. The full InChI is InChI=1S/C34H28NO.C20H18N.Ir/c1-34(2,3)22-23-12-14-25(15-13-23)27-18-19-35-31(20-27)30-11-7-10-29-28-17-16-26(21-32(28)36-33(29)30)24-8-5-4-6-9-24;1-14-9-10-20(21-13-14)19-12-18(15(2)11-16(19)3)17-7-5-4-6-8-17;/h4-10,12-21H,22H2,1-3H3;4-13H,3H2,1-2H3;/q2*-1;/i22D2;1D3,2D3;.

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

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine has a molecular weight of 939.24 g/mol, XLogP of 14.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166502963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).