iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C27H18F6IrN9 — CID 59757597

IUPACiridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3]
InChIInChI=1S/2C9H5F3N3.C9H8N3.Ir/c2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2*1-5H;2-6H,1H3;/q3*-1;+3
InChIKeyJJOPYLFWEZRIDO-UHFFFAOYSA-N
MW774.71 g/mol
LogP5.65
Rot. Bonds3

About iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 59757597) has the molecular formula C27H18F6IrN9 and a molecular weight of 774.71 g/mol. Its IUPAC name is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Nameiridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID59757597
Molecular FormulaC27H18F6IrN9
Molecular Weight774.71 g/mol
Exact Mass775.12
IUPAC Nameiridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3]
InChIInChI=1S/2C9H5F3N3.C9H8N3.Ir/c2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2*1-5H;2-6H,1H3;/q3*-1;+3
InChIKeyJJOPYLFWEZRIDO-UHFFFAOYSA-N
XLogP5.65
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.71
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-Ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
CID 139131684
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
2-(3-Tert-butylpyrazol-1-id-5-yl)-5-methylpyrazine;2-(5-tert-butylpyrazol-1-id-3-yl)-5-methylpyrazine;platinum(2+)
CID 139138251

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 59757597) is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].
What is the InChIKey of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is JJOPYLFWEZRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H5F3N3.C9H8N3.Ir/c2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2*1-5H;2-6H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 774.71 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 59757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).