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

C36H24F14IrN4P — CID 166446737

IUPACbis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESCc1ccc(-c2[c-]cccc2F)nc1.Cc1ccc(-c2[c-]cccc2F)nc1.FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C12H9FN.F6P.Ir/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;2*1-9-6-7-12(14-8-9)10-4-2-3-5-11(10)13;1-7(2,3,4,5)6;/h1-6H;2*2-3,5-8H,1H3;;/q;3*-1;+3
InChIKeyIDZVXTZZAULGLU-UHFFFAOYSA-N
MW1001.78 g/mol
LogP13.55
Rot. Bonds3

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

bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (PubChem CID 166446737) has the molecular formula C36H24F14IrN4P and a molecular weight of 1001.78 g/mol. Its IUPAC name is bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
PubChem CID166446737
Molecular FormulaC36H24F14IrN4P
Molecular Weight1001.78 g/mol
Exact Mass1002.11
IUPAC Namebis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESCc1ccc(-c2[c-]cccc2F)nc1.Cc1ccc(-c2[c-]cccc2F)nc1.FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C12H9FN.F6P.Ir/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;2*1-9-6-7-12(14-8-9)10-4-2-3-5-11(10)13;1-7(2,3,4,5)6;/h1-6H;2*2-3,5-8H,1H3;;/q;3*-1;+3
InChIKeyIDZVXTZZAULGLU-UHFFFAOYSA-N
XLogP13.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.78
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
2,5-Dipyridin-2-ylpyridine
CID 4580671
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
N-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyridin-3-amine
CID 76335557
Nemertelline
CID 3042423
4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114
5,5'-Bis(trifluoromethyl)-2,2'-bipyridyl
CID 589903
1~4~,2~4~,3~4~-Tri-tert-butyl-1~2~,2~2~:2~6~,3~2~-terpyridine
CID 4229824

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The IUPAC name of bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (CID 166446737) is bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.
What is the SMILES notation for bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The canonical SMILES for bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is Cc1ccc(-c2[c-]cccc2F)nc1.Cc1ccc(-c2[c-]cccc2F)nc1.FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir+3].
What is the InChIKey of bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The InChIKey is IDZVXTZZAULGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2.2C12H9FN.F6P.Ir/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;2*1-9-6-7-12(14-8-9)10-4-2-3-5-11(10)13;1-7(2,3,4,5)6;/h1-6H;2*2-3,5-8H,1H3;;/q;3*-1;+3.
What are the key properties of bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate has a molecular weight of 1001.78 g/mol, XLogP of 13.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is sourced from PubChem (CID 166446737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).