4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane

C41H37FIrN2OSi-2 — CID 164712176

About 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane

4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (PubChem CID 164712176) has the molecular formula C41H37FIrN2OSi-2 and a molecular weight of 813.06 g/mol. Its IUPAC name is 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 164712176
• Molecular Formula: C41H37FIrN2OSi-2
• Molecular Weight: 813.06 g/mol
• Exact Mass: 813.23
• IUPAC Name: 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(F)ccc23)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C21H17FNO.C20H20NSi.Ir/c1-21(2,3)13-9-10-23-18(11-13)17-6-4-5-16-15-8-7-14(22)12-19(15)24-20(16)17;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h4-5,7-12H,1-3H3;4-12,14-15H,1-3H3;/q2*-1
• InChIKey: HJFHQABQWRIJBM-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	10.64
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 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (CID 164712176) is 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(F)ccc23)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[Ir].

What is the InChIKey of 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is HJFHQABQWRIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FNO.C20H20NSi.Ir/c1-21(2,3)13-9-10-23-18(11-13)17-6-4-5-16-15-8-7-14(22)12-19(15)24-20(16)17;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h4-5,7-12H,1-3H3;4-12,14-15H,1-3H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 813.06 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164712176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).