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

C39H31F3IrN2SSi-2 — CID 165171017

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

4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 165171017) has the molecular formula C39H31F3IrN2SSi-2 and a molecular weight of 839.07 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 165171017
• Molecular Formula: C39H31F3IrN2SSi-2
• Molecular Weight: 839.07 g/mol
• Exact Mass: 839.17
• IUPAC Name: 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2c(-c4ccccc4)cccc23)c1)C(F)(F)F.[Ir]
• InChI: InChI=1S/C25H15F3NS.C14H16NSi.Ir/c26-25(27,28)15-16-12-13-29-22(14-16)21-11-5-10-20-19-9-4-8-18(23(19)30-24(20)21)17-6-2-1-3-7-17;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-10,12-14H,15H2;4-7,9-11H,1-3H3;/q2*-1;/i15D2
• InChIKey: XTSJWILBFRUDTR-ZWFFIOJKSA-N
• XLogP: 10.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.07
LogP ≤ 5	10.78
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 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 165171017) is 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2c(-c4ccccc4)cccc23)c1)C(F)(F)F.[Ir].

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

The InChIKey is XTSJWILBFRUDTR-ZWFFIOJKSA-N. The full InChI is InChI=1S/C25H15F3NS.C14H16NSi.Ir/c26-25(27,28)15-16-12-13-29-22(14-16)21-11-5-10-20-19-9-4-8-18(23(19)30-24(20)21)17-6-2-1-3-7-17;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-10,12-14H,15H2;4-7,9-11H,1-3H3;/q2*-1;/i15D2;;.

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

4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 839.07 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).