2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

C42H39FGeIrN2S-2 — CID 166578731

About 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 166578731) has the molecular formula C42H39FGeIrN2S-2 and a molecular weight of 887.68 g/mol. Its IUPAC name is 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• PubChem CID: 166578731
• Molecular Formula: C42H39FGeIrN2S-2
• Molecular Weight: 887.68 g/mol
• Exact Mass: 889.17
• IUPAC Name: 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.Cc1cnc(-c2[c-]cc3sc4c(F)cc(-c5ccccc5)cc4c3c2)cc1C(C)C.[Ir]
• InChI: InChI=1S/C27H21FNS.C15H18GeN.Ir/c1-16(2)21-14-25(29-15-17(21)3)19-9-10-26-22(11-19)23-12-20(13-24(28)27(23)30-26)18-7-5-4-6-8-18;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-8,10-16H,1-3H3;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: PIKORIZINCGNQL-UHFFFAOYSA-N
• XLogP: 11.55
• 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	887.68
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The IUPAC name of 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 166578731) is 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.Cc1cnc(-c2[c-]cc3sc4c(F)cc(-c5ccccc5)cc4c3c2)cc1C(C)C.[Ir].

What is the InChIKey of 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The InChIKey is PIKORIZINCGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FNS.C15H18GeN.Ir/c1-16(2)21-14-25(29-15-17(21)3)19-9-10-26-22(11-19)23-12-20(13-24(28)27(23)30-26)18-7-5-4-6-8-18;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-8,10-16H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;.

What are the key properties of 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 887.68 g/mol, XLogP of 11.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166578731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).