iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane

C32H28IrN2SSi-2 — CID 155608999

About iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane

iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane (PubChem CID 155608999) has the molecular formula C32H28IrN2SSi-2 and a molecular weight of 695.98 g/mol. Its IUPAC name is iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane.

Molecular Properties

• Compound Name: iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane
• PubChem CID: 155608999
• Molecular Formula: C32H28IrN2SSi-2
• Molecular Weight: 695.98 g/mol
• Exact Mass: 696.16
• IUPAC Name: iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2sc2ccc([Si](C)(C)C)cc23)nc1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C21H20NSSi.C11H8N.Ir/c1-14-8-10-19(22-13-14)17-7-5-6-16-18-12-15(24(2,3)4)9-11-20(18)23-21(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-13H,1-4H3;1-6,8-9H;/q2*-1;/i1D3
• InChIKey: OQKWJTJDOMLEKU-GXXYEPOPSA-N
• XLogP: 8.32
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.98
LogP ≤ 5	8.32
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 iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane?

The IUPAC name of iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane (CID 155608999) is iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane.

What is the SMILES notation for iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane?

The canonical SMILES for iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2sc2ccc([Si](C)(C)C)cc23)nc1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane?

The InChIKey is OQKWJTJDOMLEKU-GXXYEPOPSA-N. The full InChI is InChI=1S/C21H20NSSi.C11H8N.Ir/c1-14-8-10-19(22-13-14)17-7-5-6-16-18-12-15(24(2,3)4)9-11-20(18)23-21(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-13H,1-4H3;1-6,8-9H;/q2*-1;/i1D3;;.

What are the key properties of iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane?

iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane has a molecular weight of 695.98 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane is sourced from PubChem (CID 155608999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).