[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine

C42H40IrN2OSi-2 — CID 166576810

About [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine

[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine (PubChem CID 166576810) has the molecular formula C42H40IrN2OSi-2 and a molecular weight of 814.13 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine
• PubChem CID: 166576810
• Molecular Formula: C42H40IrN2OSi-2
• Molecular Weight: 814.13 g/mol
• Exact Mass: 814.29
• IUPAC Name: [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
• InChI: InChI=1S/C24H16NO.C18H24NSi.Ir/c1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-8,10-15H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;11D2
• InChIKey: YPZOXMYOUZZMNO-YCYFKBETSA-N
• XLogP: 10.71
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.13
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine?

The IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine (CID 166576810) is [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine.

What is the SMILES notation for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine?

The canonical SMILES for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir].

What is the InChIKey of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine?

The InChIKey is YPZOXMYOUZZMNO-YCYFKBETSA-N. The full InChI is InChI=1S/C24H16NO.C18H24NSi.Ir/c1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-8,10-15H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;11D2;.

What are the key properties of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine?

[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine has a molecular weight of 814.13 g/mol, XLogP of 10.71, 7 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-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166576810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).