3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C29H18F8IrN8+ — CID 58567866

IUPAC3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-][n+]1cc(F)cc(F)c1-c1ccccn1.[Ir+3]
InChIInChI=1S/C11H8F2N2.2C9H5F3N3.Ir/c1-15-7-8(12)6-9(13)11(15)10-4-2-3-5-14-10;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-7H,1H2;2*1-5H;/q;2*-1;+3
InChIKeyLJSSHAFKKMIXPU-UHFFFAOYSA-N
MW822.72 g/mol
LogP6.19
Rot. Bonds3

About 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 58567866) has the molecular formula C29H18F8IrN8+ and a molecular weight of 822.72 g/mol. Its IUPAC name is 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Name3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID58567866
Molecular FormulaC29H18F8IrN8+
Molecular Weight822.72 g/mol
Exact Mass823.12
IUPAC Name3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-][n+]1cc(F)cc(F)c1-c1ccccn1.[Ir+3]
InChIInChI=1S/C11H8F2N2.2C9H5F3N3.Ir/c1-15-7-8(12)6-9(13)11(15)10-4-2-3-5-14-10;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-7H,1H2;2*1-5H;/q;2*-1;+3
InChIKeyLJSSHAFKKMIXPU-UHFFFAOYSA-N
XLogP6.19
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.72
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-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(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
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium
CID 20807176
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-5-(trifluoromethyl)pyrazol-2-id-3-yl]pyridine;iridium
CID 20807199
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807353
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57525990
Iridium;1-phenylpyrazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57525998

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 58567866) is 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-][n+]1cc(F)cc(F)c1-c1ccccn1.[Ir+3].
What is the InChIKey of 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is LJSSHAFKKMIXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2.2C9H5F3N3.Ir/c1-15-7-8(12)6-9(13)11(15)10-4-2-3-5-14-10;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-7H,1H2;2*1-5H;/q;2*-1;+3.
What are the key properties of 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 822.72 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-methanidyl-2-pyridin-2-ylpyridin-1-ium;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 58567866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).