2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C42H39FIrN2SSi-2 — CID 169039409

About 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 169039409) has the molecular formula C42H39FIrN2SSi-2 and a molecular weight of 846.17 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 169039409
• Molecular Formula: C42H39FIrN2SSi-2
• Molecular Weight: 846.17 g/mol
• Exact Mass: 846.24
• IUPAC Name: 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)C)ccn2)c2sc3c(-c4ccc(F)cc4)cccc3c12.[Ir]
• InChI: InChI=1S/C28H23FNS.C14H16NSi.Ir/c1-17(2)15-19-13-14-30-25(16-19)23-12-7-18(3)26-24-6-4-5-22(27(24)31-28(23)26)20-8-10-21(29)11-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-11,13-14,16-17H,15H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3
• InChIKey: UNLKCKYMXASYDK-RNHVAZJGSA-N
• XLogP: 11.32
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.17
LogP ≤ 5	11.32
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-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 169039409) is 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)C)ccn2)c2sc3c(-c4ccc(F)cc4)cccc3c12.[Ir].

What is the InChIKey of 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is UNLKCKYMXASYDK-RNHVAZJGSA-N. The full InChI is InChI=1S/C28H23FNS.C14H16NSi.Ir/c1-17(2)15-19-13-14-30-25(16-19)23-12-7-18(3)26-24-6-4-5-22(27(24)31-28(23)26)20-8-10-21(29)11-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-11,13-14,16-17H,15H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3;;.

What are the key properties of 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 846.17 g/mol, XLogP of 11.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 169039409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).