[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C32H28IrN2OSi-2 — CID 155619239

About [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 155619239) has the molecular formula C32H28IrN2OSi-2 and a molecular weight of 679.91 g/mol. Its IUPAC name is [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 155619239
• Molecular Formula: C32H28IrN2OSi-2
• Molecular Weight: 679.91 g/mol
• Exact Mass: 680.18
• IUPAC Name: [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: C[Si](C)(C)c1ccc[c-]c1-c1cc2oc3ccccc3c2cn1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C20H18NOSi.C12H10N.Ir/c1-23(2,3)20-11-7-5-9-15(20)17-12-19-16(13-21-17)14-8-4-6-10-18(14)22-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-8,10-13H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: XURRLOGUPAESIP-ICMJTWPQSA-N
• XLogP: 7.85
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	7.85
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 [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 155619239) is [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is C[Si](C)(C)c1ccc[c-]c1-c1cc2oc3ccccc3c2cn1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is XURRLOGUPAESIP-ICMJTWPQSA-N. The full InChI is InChI=1S/C20H18NOSi.C12H10N.Ir/c1-23(2,3)20-11-7-5-9-15(20)17-12-19-16(13-21-17)14-8-4-6-10-18(14)22-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-8,10-13H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 679.91 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 155619239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).