4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C42H39FIrN2SSi-2 — CID 166575759

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166575759) has the molecular formula C42H39FIrN2SSi-2 and a molecular weight of 845.17 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166575759
• Molecular Formula: C42H39FIrN2SSi-2
• Molecular Weight: 845.17 g/mol
• Exact Mass: 845.24
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-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-]ccc3c2sc2cc(-c4ccc(F)cc4)ccc23)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C28H23FNS.C14H16NSi.Ir/c1-28(2,3)17-18-13-14-30-25(15-18)24-6-4-5-23-22-12-9-20(16-26(22)31-27(23)24)19-7-10-21(29)11-8-19;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-5,7-16H,17H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i17D2
• InChIKey: VAIUJBYNPYPFNQ-MXXAFVANSA-N
• XLogP: 11.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.17
LogP ≤ 5	11.40
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-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166575759) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-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-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-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-]ccc3c2sc2cc(-c4ccc(F)cc4)ccc23)c1)C(C)(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is VAIUJBYNPYPFNQ-MXXAFVANSA-N. The full InChI is InChI=1S/C28H23FNS.C14H16NSi.Ir/c1-28(2,3)17-18-13-14-30-25(15-18)24-6-4-5-23-22-12-9-20(16-26(22)31-27(23)24)19-7-10-21(29)11-8-19;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-5,7-16H,17H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i17D2;;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 845.17 g/mol, XLogP of 11.40, 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-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166575759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).