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

C31H17F7IrN5 — CID 58567830

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/2C11H6F2N.C9H5F3N3.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*1-4,6-7H;1-5H;/q3*-1;+3
InChIKeyYZFBVOZHRGPSAZ-UHFFFAOYSA-N
MW784.72 g/mol
LogP7.77
Rot. Bonds3

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567830) has the molecular formula C31H17F7IrN5 and a molecular weight of 784.72 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58567830
Molecular FormulaC31H17F7IrN5
Molecular Weight784.72 g/mol
Exact Mass785.10
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/2C11H6F2N.C9H5F3N3.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*1-4,6-7H;1-5H;/q3*-1;+3
InChIKeyYZFBVOZHRGPSAZ-UHFFFAOYSA-N
XLogP7.77
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
Platinum(2+);pyrazol-1-ide;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131682
3,5-Dimethylpyrazol-1-ide;bis(platinum(2+));propan-2-one;bis(2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexafluorophosphate;hydrate
CID 139131683
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252
bis(3,5-dimethyl-1H-pyrazole);platinum(2+);2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;chloride
CID 139141458
Bis(platinum(2+));propan-2-one;bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139141460
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
Osmium(2+);1-[2-(phospholan-1-ium-1-yl)phenyl]phospholan-1-ium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168354058
Iridium;bis(2-phenylpyridine);2-pyridin-2-ylpyridine
CID 59773775

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567830) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is YZFBVOZHRGPSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C9H5F3N3.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*1-4,6-7H;1-5H;/q3*-1;+3.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 784.72 g/mol, XLogP of 7.77, 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)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).