2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C46H47FIrN2OSi-2 — CID 166575327

About 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166575327) has the molecular formula C46H47FIrN2OSi-2 and a molecular weight of 883.20 g/mol. Its IUPAC name is 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166575327
• Molecular Formula: C46H47FIrN2OSi-2
• Molecular Weight: 883.20 g/mol
• Exact Mass: 883.31
• IUPAC Name: 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cccc(F)c4)ccc23)c1.[Ir]
• InChI: InChI=1S/C28H23FNO.C18H24NSi.Ir/c1-3-18(4-2)21-13-14-30-26(16-21)25-10-6-9-24-23-12-11-20(17-27(23)31-28(24)25)19-7-5-8-22(29)15-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-9,11-18H,3-4H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: WPNCHUSUVCGCFR-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.20
LogP ≤ 5	12.45
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-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166575327) is 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cccc(F)c4)ccc23)c1.[Ir].

What is the InChIKey of 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is WPNCHUSUVCGCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FNO.C18H24NSi.Ir/c1-3-18(4-2)21-13-14-30-26(16-21)25-10-6-9-24-23-12-11-20(17-27(23)31-28(24)25)19-7-5-8-22(29)15-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-9,11-18H,3-4H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 883.20 g/mol, XLogP of 12.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166575327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).