4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane

C45H38FIrN3OSi-2 — CID 164712802

About 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane

4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (PubChem CID 164712802) has the molecular formula C45H38FIrN3OSi-2 and a molecular weight of 876.12 g/mol. Its IUPAC name is 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 164712802
• Molecular Formula: C45H38FIrN3OSi-2
• Molecular Weight: 876.12 g/mol
• Exact Mass: 876.24
• IUPAC Name: 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.Cc1cc(C)c(-c2ccnc(-c3[c-]ccc4c3oc3nccc(F)c34)c2)c(C)c1.[Ir]
• InChI: InChI=1S/C25H18FN2O.C20H20NSi.Ir/c1-14-11-15(2)22(16(3)12-14)17-7-9-27-21(13-17)18-5-4-6-19-23-20(26)8-10-28-25(23)29-24(18)19;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;/h4,6-13H,1-3H3;4-12,14-15H,1-3H3;/q2*-1
• InChIKey: QHYFJCXMSIGXRP-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.12
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (CID 164712802) is 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.Cc1cc(C)c(-c2ccnc(-c3[c-]ccc4c3oc3nccc(F)c34)c2)c(C)c1.[Ir].

What is the InChIKey of 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is QHYFJCXMSIGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN2O.C20H20NSi.Ir/c1-14-11-15(2)22(16(3)12-14)17-7-9-27-21(13-17)18-5-4-6-19-23-20(26)8-10-28-25(23)29-24(18)19;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;/h4,6-13H,1-3H3;4-12,14-15H,1-3H3;/q2*-1;.

What are the key properties of 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 876.12 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164712802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).