4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C47H49FIrN2SSi-2 — CID 166574960

About 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166574960) has the molecular formula C47H49FIrN2SSi-2 and a molecular weight of 913.29 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166574960
• Molecular Formula: C47H49FIrN2SSi-2
• Molecular Weight: 913.29 g/mol
• Exact Mass: 913.30
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]ccc3c2sc2cc(-c4cccc(F)c4)ccc23)cc1CC(C)(C)C.[Ir]
• InChI: InChI=1S/C29H25FNS.C18H24NSi.Ir/c1-18-17-31-26(14-21(18)16-29(2,3)4)25-10-6-9-24-23-12-11-20(15-27(23)32-28(24)25)19-7-5-8-22(30)13-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-9,11-15,17H,16H2,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: WKNIAORTOMIICR-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.29
LogP ≤ 5	12.91
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-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166574960) is 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]ccc3c2sc2cc(-c4cccc(F)c4)ccc23)cc1CC(C)(C)C.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is WKNIAORTOMIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FNS.C18H24NSi.Ir/c1-18-17-31-26(14-21(18)16-29(2,3)4)25-10-6-9-24-23-12-11-20(15-27(23)32-28(24)25)19-7-5-8-22(30)13-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-9,11-15,17H,16H2,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 913.29 g/mol, XLogP of 12.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166574960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).