[6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C35H32IrN2SSi-2 — CID 155608346

About [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

[6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 155608346) has the molecular formula C35H32IrN2SSi-2 and a molecular weight of 736.04 g/mol. Its IUPAC name is [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 155608346
• Molecular Formula: C35H32IrN2SSi-2
• Molecular Weight: 736.04 g/mol
• Exact Mass: 736.19
• IUPAC Name: [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: C[Si](C)(C)c1cccc2sc3c(-c4cc(C5CC5)ccn4)[c-]ccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C23H22NSSi.C12H10N.Ir/c1-26(2,3)21-9-5-8-20-22(21)18-7-4-6-17(23(18)25-20)19-14-16(12-13-24-19)15-10-11-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-9,12-15H,10-11H2,1-3H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: QOVIMSGRHVYGCP-ICMJTWPQSA-N
• XLogP: 9.19
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.04
LogP ≤ 5	9.19
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 [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 155608346) is [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is C[Si](C)(C)c1cccc2sc3c(-c4cc(C5CC5)ccn4)[c-]ccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is QOVIMSGRHVYGCP-ICMJTWPQSA-N. The full InChI is InChI=1S/C23H22NSSi.C12H10N.Ir/c1-26(2,3)21-9-5-8-20-22(21)18-7-4-6-17(23(18)25-20)19-14-16(12-13-24-19)15-10-11-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-9,12-15H,10-11H2,1-3H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

[6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 736.04 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-cyclopropyl-2-pyridinyl)-7H-dibenzothiophen-7-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 155608346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).