2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C44H43FIrN2SSi-2 — CID 164712122

About 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 164712122) has the molecular formula C44H43FIrN2SSi-2 and a molecular weight of 871.21 g/mol. Its IUPAC name is 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 164712122
• Molecular Formula: C44H43FIrN2SSi-2
• Molecular Weight: 871.21 g/mol
• Exact Mass: 871.25
• IUPAC Name: 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c(-c2ccnc(-c3[c-]ccc4c3sc3ccc(F)cc34)c2)c(C)c1.[Ir]
• InChI: InChI=1S/C26H19FNS.C18H24NSi.Ir/c1-15-11-16(2)25(17(3)12-15)18-9-10-28-23(13-18)21-6-4-5-20-22-14-19(27)7-8-24(22)29-26(20)21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-5,7-14H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: JOALETMOKIMRQF-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.21
LogP ≤ 5	11.94
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-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 164712122) is 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c(-c2ccnc(-c3[c-]ccc4c3sc3ccc(F)cc34)c2)c(C)c1.[Ir].

What is the InChIKey of 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is JOALETMOKIMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FNS.C18H24NSi.Ir/c1-15-11-16(2)25(17(3)12-15)18-9-10-28-23(13-18)21-6-4-5-20-22-14-19(27)7-8-24(22)29-26(20)21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-5,7-14H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 871.21 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 164712122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).