4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C44H42F2IrN2OSi-2 — CID 166574144

About 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166574144) has the molecular formula C44H42F2IrN2OSi-2 and a molecular weight of 873.13 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166574144
• Molecular Formula: C44H42F2IrN2OSi-2
• Molecular Weight: 873.13 g/mol
• Exact Mass: 873.27
• IUPAC Name: 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cc(F)ccc4F)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C27H20F2NO.C17H22NSi.Ir/c1-27(2,3)17-11-12-30-24(14-17)21-6-4-5-20-19-9-7-16(13-25(19)31-26(20)21)22-15-18(28)8-10-23(22)29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-15H,1-3H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: XAQGBQIOZLBMQW-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.13
LogP ≤ 5	11.91
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-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166574144) is 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cc(F)ccc4F)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is XAQGBQIOZLBMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2NO.C17H22NSi.Ir/c1-27(2,3)17-11-12-30-24(14-17)21-6-4-5-20-19-9-7-16(13-25(19)31-26(20)21)22-15-18(28)8-10-23(22)29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-15H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 873.13 g/mol, XLogP of 11.91, 5 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-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166574144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).