[2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C33H30IrN2OSi-2 — CID 155619259

About [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

[2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 155619259) has the molecular formula C33H30IrN2OSi-2 and a molecular weight of 696.96 g/mol. Its IUPAC name is [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 155619259
• Molecular Formula: C33H30IrN2OSi-2
• Molecular Weight: 696.96 g/mol
• Exact Mass: 697.21
• IUPAC Name: [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: C[Si](C)(C)c1ccc[c-]c1-c1ccc2c(n1)oc1ccccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C20H18NOSi.C13H12N.Ir/c1-23(2,3)19-11-7-5-9-16(19)17-13-12-15-14-8-4-6-10-18(14)22-20(15)21-17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-13H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: QMEZUEAZTFMLQL-RUHQGNAASA-N
• XLogP: 8.16
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	8.16
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[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 155619259) is [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is C[Si](C)(C)c1ccc[c-]c1-c1ccc2c(n1)oc1ccccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].

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

The InChIKey is QMEZUEAZTFMLQL-RUHQGNAASA-N. The full InChI is InChI=1S/C20H18NOSi.C13H12N.Ir/c1-23(2,3)19-11-7-5-9-16(19)17-13-12-15-14-8-4-6-10-18(14)22-20(15)21-17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-13H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

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

[2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 696.96 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 155619259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).