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

C27H15F9IrN9 — CID 58567828

IUPACiridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3]
InChIInChI=1S/3C9H5F3N3.Ir/c3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3*1-5H;/q3*-1;+3
InChIKeyRSLMRANQHRAVAU-UHFFFAOYSA-N
MW828.68 g/mol
LogP6.36
Rot. Bonds3

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

iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 58567828) has the molecular formula C27H15F9IrN9 and a molecular weight of 828.68 g/mol. Its IUPAC name is iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID58567828
Molecular FormulaC27H15F9IrN9
Molecular Weight828.68 g/mol
Exact Mass829.09
IUPAC Nameiridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3]
InChIInChI=1S/3C9H5F3N3.Ir/c3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3*1-5H;/q3*-1;+3
InChIKeyRSLMRANQHRAVAU-UHFFFAOYSA-N
XLogP6.36
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 58567828) is iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is FC(F)(F)c1cc(-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+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is RSLMRANQHRAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H5F3N3.Ir/c3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3*1-5H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 828.68 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 58567828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).