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

C36H22F16IrN4O2P — CID 166446739

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESCOc1ccc(-c2[c-]cc(F)cc2F)nc1.COc1ccc(-c2[c-]cc(F)cc2F)nc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C12H8F2NO.F6P.Ir/c13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;2*1-16-9-3-5-12(15-7-9)10-4-2-8(13)6-11(10)14;1-7(2,3,4,5)6;/h1-6H;2*2-3,5-7H,1H3;;/q;3*-1;+3
InChIKeyOYZFOACMOWSHNE-UHFFFAOYSA-N
MW1069.76 g/mol
LogP13.23
Rot. Bonds5

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (PubChem CID 166446739) has the molecular formula C36H22F16IrN4O2P and a molecular weight of 1069.76 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
PubChem CID166446739
Molecular FormulaC36H22F16IrN4O2P
Molecular Weight1069.76 g/mol
Exact Mass1070.09
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESCOc1ccc(-c2[c-]cc(F)cc2F)nc1.COc1ccc(-c2[c-]cc(F)cc2F)nc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C12H8F2NO.F6P.Ir/c13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;2*1-16-9-3-5-12(15-7-9)10-4-2-8(13)6-11(10)14;1-7(2,3,4,5)6;/h1-6H;2*2-3,5-7H,1H3;;/q;3*-1;+3
InChIKeyOYZFOACMOWSHNE-UHFFFAOYSA-N
XLogP13.23
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.76
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (CID 166446739) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is COc1ccc(-c2[c-]cc(F)cc2F)nc1.COc1ccc(-c2[c-]cc(F)cc2F)nc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The InChIKey is OYZFOACMOWSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2.2C12H8F2NO.F6P.Ir/c13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;2*1-16-9-3-5-12(15-7-9)10-4-2-8(13)6-11(10)14;1-7(2,3,4,5)6;/h1-6H;2*2-3,5-7H,1H3;;/q;3*-1;+3.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate has a molecular weight of 1069.76 g/mol, XLogP of 13.23, 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-methoxypyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is sourced from PubChem (CID 166446739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).