iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C26H12F8IrN4-2 — CID 20807149

IUPACiridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c(F)c(F)c(-c2cc(-c3ccccn3)[n-]n2)c(F)c1F.[Ir]
InChIInChI=1S/C14H5F5N3.C12H7F3N.Ir/c15-10-9(11(16)13(18)14(19)12(10)17)8-5-7(21-22-8)6-3-1-2-4-20-6;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h1-5H;1-4,6-8H;/q2*-1;
InChIKeyJCSUFVLMRUWFPW-UHFFFAOYSA-N
MW724.61 g/mol
LogP7.03
Rot. Bonds3

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

iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 20807149) has the molecular formula C26H12F8IrN4-2 and a molecular weight of 724.61 g/mol. Its IUPAC name is iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID20807149
Molecular FormulaC26H12F8IrN4-2
Molecular Weight724.61 g/mol
Exact Mass725.06
IUPAC Nameiridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c(F)c(F)c(-c2cc(-c3ccccn3)[n-]n2)c(F)c1F.[Ir]
InChIInChI=1S/C14H5F5N3.C12H7F3N.Ir/c15-10-9(11(16)13(18)14(19)12(10)17)8-5-7(21-22-8)6-3-1-2-4-20-6;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h1-5H;1-4,6-8H;/q2*-1;
InChIKeyJCSUFVLMRUWFPW-UHFFFAOYSA-N
XLogP7.03
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.61
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9857146
2-(4-fluorophenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 9858084
6-Cyano-2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9922847
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
Dihydropyrrolopyrazole, 7d
CID 9946092
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
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
7-Fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 134611927
2-(4-Fluorophenyl)-5-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836050

Frequently Asked Questions

What is the IUPAC name of iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 20807149) is iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c(F)c(F)c(-c2cc(-c3ccccn3)[n-]n2)c(F)c1F.[Ir].
What is the InChIKey of iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is JCSUFVLMRUWFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F5N3.C12H7F3N.Ir/c15-10-9(11(16)13(18)14(19)12(10)17)8-5-7(21-22-8)6-3-1-2-4-20-6;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h1-5H;1-4,6-8H;/q2*-1;.
What are the key properties of iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 724.61 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 20807149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).