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

C34H22F12IrN4O2P — CID 165430902

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate (PubChem CID 165430902) has the molecular formula C34H22F12IrN4O2P and a molecular weight of 969.74 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
• PubChem CID: 165430902
• Molecular Formula: C34H22F12IrN4O2P
• Molecular Weight: 969.74 g/mol
• Exact Mass: 970.09
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
• SMILES: COc1ccnc(-c2cc(OC)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.[Ir+3]
• InChI: InChI=1S/C12H12N2O2.2C11H5F3N.F6P.Ir/c1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12;2*12-7-1-3-9(10(14)5-7)11-4-2-8(13)6-15-11;1-7(2,3,4,5)6;/h3-8H,1-2H3;2*1-2,4-6H;;/q;3*-1;+3
• InChIKey: LLISSJZLMOMERJ-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.74
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate (CID 165430902) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate.

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

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate is COc1ccnc(-c2cc(OC)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.[Ir+3].

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

The InChIKey is LLISSJZLMOMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.2C11H5F3N.F6P.Ir/c1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12;2*12-7-1-3-9(10(14)5-7)11-4-2-8(13)6-15-11;1-7(2,3,4,5)6;/h3-8H,1-2H3;2*1-2,4-6H;;/q;3*-1;+3.

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate has a molecular weight of 969.74 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate is sourced from PubChem (CID 165430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).