bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)

C46H44F10IrN4O8-2 — CID 172504534

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol) (PubChem CID 172504534) has the molecular formula C46H44F10IrN4O8-2 and a molecular weight of 1163.07 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol).

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)
• PubChem CID: 172504534
• Molecular Formula: C46H44F10IrN4O8-2
• Molecular Weight: 1163.07 g/mol
• Exact Mass: 1163.26
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)
• SMILES: Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCCOCCOCCOc1ccncc1.OCCOCCOCCOc1ccncc1.[Ir]
• InChI: InChI=1S/2C12H5F5N.2C11H17NO4.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*13-5-6-14-7-8-15-9-10-16-11-1-3-12-4-2-11;/h2*1-2,4-6H;2*1-4,13H,5-10H2;/q2*-1
• InChIKey: GXHTYYUVFCIIGH-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 147.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.07
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol) (CID 172504534) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol).

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol) is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCCOCCOCCOc1ccncc1.OCCOCCOCCOc1ccncc1.[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)?

The InChIKey is GXHTYYUVFCIIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H5F5N.2C11H17NO4.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*13-5-6-14-7-8-15-9-10-16-11-1-3-12-4-2-11;/h2*1-2,4-6H;2*1-4,13H,5-10H2;/q2*-1;;;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)?

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol) has a molecular weight of 1163.07 g/mol, XLogP of 8.66, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol) is sourced from PubChem (CID 172504534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).