[6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C31H27IrN3OSi-2 — CID 162498288

About [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

[6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162498288) has the molecular formula C31H27IrN3OSi-2 and a molecular weight of 680.90 g/mol. Its IUPAC name is [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 162498288
• Molecular Formula: C31H27IrN3OSi-2
• Molecular Weight: 680.90 g/mol
• Exact Mass: 681.18
• IUPAC Name: [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]ncc3c2oc2ccccc23)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C19H17N2OSi.C12H10N.Ir/c1-23(2,3)13-8-9-17(21-10-13)16-12-20-11-15-14-6-4-5-7-18(14)22-19(15)16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: LRIAWOUYQMWJNT-ICMJTWPQSA-N
• XLogP: 7.24
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 162498288) is [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is C[Si](C)(C)c1ccc(-c2[c-]ncc3c2oc2ccccc23)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is LRIAWOUYQMWJNT-ICMJTWPQSA-N. The full InChI is InChI=1S/C19H17N2OSi.C12H10N.Ir/c1-23(2,3)13-8-9-17(21-10-13)16-12-20-11-15-14-6-4-5-7-18(14)22-19(15)16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

[6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 680.90 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3H-[1]benzofuro[3,2-c]pyridin-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162498288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).