2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C40H35FIrN2OSi-2 — CID 166577103

About 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166577103) has the molecular formula C40H35FIrN2OSi-2 and a molecular weight of 799.03 g/mol. Its IUPAC name is 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166577103
• Molecular Formula: C40H35FIrN2OSi-2
• Molecular Weight: 799.03 g/mol
• Exact Mass: 799.21
• IUPAC Name: 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)c1ccnc(-c2[c-]c3oc4cccc(-c5ccc(F)cc5)c4c3cc2)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C26H19FNO.C14H16NSi.Ir/c1-16(2)18-12-13-28-23(14-18)19-8-11-22-25(15-19)29-24-5-3-4-21(26(22)24)17-6-9-20(27)10-7-17;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16H,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: SJZLOUXNOCSMRC-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	10.47
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-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166577103) is 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1ccnc(-c2[c-]c3oc4cccc(-c5ccc(F)cc5)c4c3cc2)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is SJZLOUXNOCSMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FNO.C14H16NSi.Ir/c1-16(2)18-12-13-28-23(14-18)19-8-11-22-25(15-19)29-24-5-3-4-21(26(22)24)17-6-9-20(27)10-7-17;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 799.03 g/mol, XLogP of 10.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166577103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).