iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol

C19H16F5IrN2O3- — CID 59512742

IUPACiridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c(F)c(F)c(-c2nnc(-c3[c-]cccc3)o2)c(F)c1F.[Ir]
InChIInChI=1S/C14H4F5N2O.C5H12O2.Ir/c15-8-7(9(16)11(18)12(19)10(8)17)14-21-20-13(22-14)6-4-2-1-3-5-6;1-4(6)3-5(2)7;/h1-4H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyKZLQHGZFNVHXRF-UHFFFAOYSA-N
MW607.56 g/mol
LogP4.03
Rot. Bonds4

About iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol

iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol (PubChem CID 59512742) has the molecular formula C19H16F5IrN2O3- and a molecular weight of 607.56 g/mol. Its IUPAC name is iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol
PubChem CID59512742
Molecular FormulaC19H16F5IrN2O3-
Molecular Weight607.56 g/mol
Exact Mass608.07
IUPAC Nameiridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c(F)c(F)c(-c2nnc(-c3[c-]cccc3)o2)c(F)c1F.[Ir]
InChIInChI=1S/C14H4F5N2O.C5H12O2.Ir/c15-8-7(9(16)11(18)12(19)10(8)17)14-21-20-13(22-14)6-4-2-1-3-5-6;1-4(6)3-5(2)7;/h1-4H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyKZLQHGZFNVHXRF-UHFFFAOYSA-N
XLogP4.03
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
CID 59512721
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
2-(2-methylphenyl)-5-(2,3,4,5,6-pentafluorophenyl)-1,3,4-oxadiazole
CID 102525584
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
diphenylmethylbenzene;palladium(2+);pentane-2,4-diol
CID 5231750
3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pentane-2,4-diol
CID 159381878

Frequently Asked Questions

What is the IUPAC name of iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol?
The IUPAC name of iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol (CID 59512742) is iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol.
What is the SMILES notation for iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol?
The canonical SMILES for iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol is CC(O)CC(C)O.Fc1c(F)c(F)c(-c2nnc(-c3[c-]cccc3)o2)c(F)c1F.[Ir].
What is the InChIKey of iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol?
The InChIKey is KZLQHGZFNVHXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F5N2O.C5H12O2.Ir/c15-8-7(9(16)11(18)12(19)10(8)17)14-21-20-13(22-14)6-4-2-1-3-5-6;1-4(6)3-5(2)7;/h1-4H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol?
iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol has a molecular weight of 607.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol is sourced from PubChem (CID 59512742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).