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

C40H35FIrN2SSi-2 — CID 164712386

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

2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 164712386) has the molecular formula C40H35FIrN2SSi-2 and a molecular weight of 815.10 g/mol. Its IUPAC name is 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(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-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 164712386
• Molecular Formula: C40H35FIrN2SSi-2
• Molecular Weight: 815.10 g/mol
• Exact Mass: 815.19
• IUPAC Name: 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cc(C)c(-c2ccnc(-c3[c-]ccc4c3sc3ccc(F)cc34)c2)c(C)c1.[Ir]
• InChI: InChI=1S/C26H19FNS.C14H16NSi.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;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-5,7-14H,1-3H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: JAYAHNMCJQPNQK-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.10
LogP ≤ 5	10.74
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-(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-(6-phenyl-3-pyridinyl)silane (CID 164712386) is 2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(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-(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-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.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-(6-phenyl-3-pyridinyl)silane?

The InChIKey is JAYAHNMCJQPNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FNS.C14H16NSi.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;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-5,7-14H,1-3H3;4-7,9-11H,1-3H3;/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-(6-phenyl-3-pyridinyl)silane?

2-(8-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 815.10 g/mol, XLogP of 10.74, 4 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-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164712386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).