1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C52H39IrN3O2Si-2 — CID 156657602

About 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156657602) has the molecular formula C52H39IrN3O2Si-2 and a molecular weight of 961.22 g/mol. Its IUPAC name is 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 156657602
• Molecular Formula: C52H39IrN3O2Si-2
• Molecular Weight: 961.22 g/mol
• Exact Mass: 961.26
• IUPAC Name: 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2c[c-]c(-c3nc4ccccc4n3-c3cccc4c3oc3ccccc34)c3oc4ccccc4c23)cc1.[Ir]
• InChI: InChI=1S/C38H23N2O2.C14H16NSi.Ir/c1-23-17-19-24(20-18-23)25-21-22-29(37-35(25)28-10-3-7-16-34(28)42-37)38-39-30-12-4-5-13-31(30)40(38)32-14-8-11-27-26-9-2-6-15-33(26)41-36(27)32;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-21H,1H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3
• InChIKey: CUDFXMFVNZYVJY-GXXYEPOPSA-N
• XLogP: 13.36
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.22
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156657602) is 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2c[c-]c(-c3nc4ccccc4n3-c3cccc4c3oc3ccccc34)c3oc4ccccc4c23)cc1.[Ir].

What is the InChIKey of 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is CUDFXMFVNZYVJY-GXXYEPOPSA-N. The full InChI is InChI=1S/C38H23N2O2.C14H16NSi.Ir/c1-23-17-19-24(20-18-23)25-21-22-29(37-35(25)28-10-3-7-16-34(28)42-37)38-39-30-12-4-5-13-31(30)40(38)32-14-8-11-27-26-9-2-6-15-33(26)41-36(27)32;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-21H,1H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;.

What are the key properties of 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 961.22 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156657602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).