bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate

C34H16F18IrN4P — CID 165430905

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate (PubChem CID 165430905) has the molecular formula C34H16F18IrN4P and a molecular weight of 1045.68 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate
• PubChem CID: 165430905
• Molecular Formula: C34H16F18IrN4P
• Molecular Weight: 1045.68 g/mol
• Exact Mass: 1046.05
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate
• SMILES: F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1ccnc(-c2cc(F)ccn2)c1.[Ir+3]
• InChI: InChI=1S/2C12H5F5N.C10H6F2N2.F6P.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;1-7(2,3,4,5)6;/h2*1-2,4-6H;1-6H;;/q2*-1;;-1;+3
• InChIKey: SGGQISCAFNQXGR-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.68
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate (CID 165430905) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate is F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1ccnc(-c2cc(F)ccn2)c1.[Ir+3].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate?

The InChIKey is SGGQISCAFNQXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H5F5N.C10H6F2N2.F6P.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;1-7(2,3,4,5)6;/h2*1-2,4-6H;1-6H;;/q2*-1;;-1;+3.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate?

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate has a molecular weight of 1045.68 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate is sourced from PubChem (CID 165430905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).