2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane

C46H39FIrN2SSi-2 — CID 164711663

About 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane

2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (PubChem CID 164711663) has the molecular formula C46H39FIrN2SSi-2 and a molecular weight of 891.20 g/mol. Its IUPAC name is 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 164711663
• Molecular Formula: C46H39FIrN2SSi-2
• Molecular Weight: 891.20 g/mol
• Exact Mass: 891.22
• IUPAC Name: 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;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-]cc(F)c4c3sc3ccccc34)c2)c(C)c1.[Ir]
• InChI: InChI=1S/C26H19FNS.C20H20NSi.Ir/c1-15-12-16(2)24(17(3)13-15)18-10-11-28-22(14-18)19-8-9-21(27)25-20-6-4-5-7-23(20)29-26(19)25;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;/h4-7,9-14H,1-3H3;4-12,14-15H,1-3H3;/q2*-1
• InChIKey: BODQVCLDFOALJL-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.20
LogP ≤ 5	12.41
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-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (CID 164711663) is 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;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-]cc(F)c4c3sc3ccccc34)c2)c(C)c1.[Ir].

What is the InChIKey of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is BODQVCLDFOALJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FNS.C20H20NSi.Ir/c1-15-12-16(2)24(17(3)13-15)18-10-11-28-22(14-18)19-8-9-21(27)25-20-6-4-5-7-23(20)29-26(19)25;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;/h4-7,9-14H,1-3H3;4-12,14-15H,1-3H3;/q2*-1;.

What are the key properties of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 891.20 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164711663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).