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

C54H46IrN2O-2 — CID 156624458

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 156624458) has the molecular formula C54H46IrN2O-2 and a molecular weight of 942.26 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 156624458
• Molecular Formula: C54H46IrN2O-2
• Molecular Weight: 942.26 g/mol
• Exact Mass: 942.39
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cccc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C41H34NO.C13H12N.Ir/c1-27-26-42-38(24-33(27)25-41(2,3)4)37-21-11-20-36-35-19-10-18-34(39(35)43-40(36)37)32-17-9-16-31(23-32)30-15-8-14-29(22-30)28-12-6-5-7-13-28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-20,22-24,26H,25H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,25D2;1D3,2D3
• InChIKey: YDRDOPMJRYVPGI-AWBASXBFSA-N
• XLogP: 14.51
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.26
LogP ≤ 5	14.51
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-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 156624458) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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-[6-[3-(3-phenylphenyl)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-[6-[3-(3-phenylphenyl)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(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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 YDRDOPMJRYVPGI-AWBASXBFSA-N. The full InChI is InChI=1S/C41H34NO.C13H12N.Ir/c1-27-26-42-38(24-33(27)25-41(2,3)4)37-21-11-20-36-35-19-10-18-34(39(35)43-40(36)37)32-17-9-16-31(23-32)30-15-8-14-29(22-30)28-12-6-5-7-13-28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-20,22-24,26H,25H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,25D2;1D3,2D3;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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-[6-[3-(3-phenylphenyl)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 942.26 g/mol, XLogP of 14.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)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 156624458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).