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

C34H18F16IrN4P — CID 166446738

IUPACbis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESFC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1ccc(-c2[c-]cccc2F)nc1.Fc1ccc(-c2[c-]cccc2F)nc1.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C11H6F2N.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*12-8-5-6-11(14-7-8)9-3-1-2-4-10(9)13;1-7(2,3,4,5)6;/h1-6H;2*1-2,4-7H;;/q;3*-1;+3
InChIKeyBKGKYGLICIRQHF-UHFFFAOYSA-N
MW1009.70 g/mol
LogP13.22
Rot. Bonds3

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

bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (PubChem CID 166446738) has the molecular formula C34H18F16IrN4P and a molecular weight of 1009.70 g/mol. Its IUPAC name is bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
PubChem CID166446738
Molecular FormulaC34H18F16IrN4P
Molecular Weight1009.70 g/mol
Exact Mass1010.06
IUPAC Namebis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESFC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1ccc(-c2[c-]cccc2F)nc1.Fc1ccc(-c2[c-]cccc2F)nc1.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C11H6F2N.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*12-8-5-6-11(14-7-8)9-3-1-2-4-10(9)13;1-7(2,3,4,5)6;/h1-6H;2*1-2,4-7H;;/q;3*-1;+3
InChIKeyBKGKYGLICIRQHF-UHFFFAOYSA-N
XLogP13.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.70
LogP ≤ 513.22
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
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5-[3-(3,5-Difluoropyridin-2-yl)-4-fluorophenyl]-3-(3-fluoropyridin-2-yl)pyridazine
CID 11632351
3-(3,5-Difluoropyridin-2-yl)-5-[4-fluoro-3-(3-fluoropyridin-2-yl)phenyl]pyridazine
CID 11646630
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-(3,5-Difluoropyridin-2-yl)-5-[3-(3,5-difluoropyridin-2-yl)-4-fluorophenyl]pyridazine
CID 11582101
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

Frequently Asked Questions

What is the IUPAC name of bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The IUPAC name of bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (CID 166446738) is bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.
What is the SMILES notation for bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The canonical SMILES for bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1ccc(-c2[c-]cccc2F)nc1.Fc1ccc(-c2[c-]cccc2F)nc1.[Ir+3].
What is the InChIKey of bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The InChIKey is BKGKYGLICIRQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2.2C11H6F2N.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*12-8-5-6-11(14-7-8)9-3-1-2-4-10(9)13;1-7(2,3,4,5)6;/h1-6H;2*1-2,4-7H;;/q;3*-1;+3.
What are the key properties of bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate has a molecular weight of 1009.70 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-fluoro-2-(2-fluorobenzene-6-id-1-yl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is sourced from PubChem (CID 166446738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).