4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane

C47H40IrN2OSSi-2 — CID 162708050

About 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane

4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane (PubChem CID 162708050) has the molecular formula C47H40IrN2OSSi-2 and a molecular weight of 904.24 g/mol. Its IUPAC name is 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
• PubChem CID: 162708050
• Molecular Formula: C47H40IrN2OSSi-2
• Molecular Weight: 904.24 g/mol
• Exact Mass: 904.25
• IUPAC Name: 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
• SMILES: Cc1cc(C)c2c(c1)oc1c[c-]c(-c3cc(Cc4ccccc4)ccn3)cc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir]
• InChI: InChI=1S/C26H20NO.C21H20NSSi.Ir/c1-17-12-18(2)26-22-16-21(8-9-24(22)28-25(26)13-17)23-15-20(10-11-27-23)14-19-6-4-3-5-7-19;1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;/h3-7,9-13,15-16H,14H2,1-2H3;5-10,12-13H,1-4H3;/q2*-1;/i;1D3
• InChIKey: QHGXYZVDEQCKAE-ICMJTWPQSA-N
• XLogP: 12.42
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.24
LogP ≤ 5	12.42
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 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?

The IUPAC name of 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane (CID 162708050) is 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane.

What is the SMILES notation for 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?

The canonical SMILES for 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane is Cc1cc(C)c2c(c1)oc1c[c-]c(-c3cc(Cc4ccccc4)ccn3)cc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir].

What is the InChIKey of 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?

The InChIKey is QHGXYZVDEQCKAE-ICMJTWPQSA-N. The full InChI is InChI=1S/C26H20NO.C21H20NSSi.Ir/c1-17-12-18(2)26-22-16-21(8-9-24(22)28-25(26)13-17)23-15-20(10-11-27-23)14-19-6-4-3-5-7-19;1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;/h3-7,9-13,15-16H,14H2,1-2H3;5-10,12-13H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?

4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane has a molecular weight of 904.24 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane is sourced from PubChem (CID 162708050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).