2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)

C36H24F4IrN3O — CID 58850620

About 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)

2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 58850620) has the molecular formula C36H24F4IrN3O and a molecular weight of 782.82 g/mol. Its IUPAC name is 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 58850620
• Molecular Formula: C36H24F4IrN3O
• Molecular Weight: 782.82 g/mol
• Exact Mass: 783.15
• IUPAC Name: 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: CCOCc1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2cccc(-c3[c-]cc(F)cc3F)n2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C19H17N2O.C17H7F4N.Ir/c1-2-22-14-15-11-16(18-7-3-5-9-20-18)13-17(12-15)19-8-4-6-10-21-19;18-10-4-6-12(14(20)8-10)16-2-1-3-17(22-16)13-7-5-11(19)9-15(13)21;/h3-12H,2,14H2,1H3;1-5,8-9H;/q-1;-2;+3
• InChIKey: WBGQRQXFEJOXTD-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.82
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+) (CID 58850620) is 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+).

What is the SMILES notation for 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)?

The canonical SMILES for 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+) is CCOCc1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2cccc(-c3[c-]cc(F)cc3F)n2)c(F)c1.[Ir+3].

What is the InChIKey of 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is WBGQRQXFEJOXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O.C17H7F4N.Ir/c1-2-22-14-15-11-16(18-7-3-5-9-20-18)13-17(12-15)19-8-4-6-10-21-19;18-10-4-6-12(14(20)8-10)16-2-1-3-17(22-16)13-7-5-11(19)9-15(13)21;/h3-12H,2,14H2,1H3;1-5,8-9H;/q-1;-2;+3.

What are the key properties of 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)?

2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 782.82 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 58850620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).