2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol

C19H19F2IrN2O3- — CID 59512721

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)o2)cc1.[Ir]
InChIInChI=1S/C14H7F2N2O.C5H12O2.Ir/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10;1-4(6)3-5(2)7;/h1-3,5-8H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyIBLVPLAWZLWGIG-UHFFFAOYSA-N
MW553.59 g/mol
LogP3.62
Rot. Bonds4

About 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol

2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol (PubChem CID 59512721) has the molecular formula C19H19F2IrN2O3- and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
PubChem CID59512721
Molecular FormulaC19H19F2IrN2O3-
Molecular Weight553.59 g/mol
Exact Mass554.10
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)o2)cc1.[Ir]
InChIInChI=1S/C14H7F2N2O.C5H12O2.Ir/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10;1-4(6)3-5(2)7;/h1-3,5-8H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyIBLVPLAWZLWGIG-UHFFFAOYSA-N
XLogP3.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid
CID 91866468
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
iridium;2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1,3,4-oxadiazole;pentane-2,4-diol
CID 59512742
1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propan-2-ol
CID 62334129
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844747
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
CID 158204507
2-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole
CID 102032251
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103847
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
CID 78793132

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol (CID 59512721) is 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol is CC(O)CC(C)O.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)o2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol?
The InChIKey is IBLVPLAWZLWGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N2O.C5H12O2.Ir/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10;1-4(6)3-5(2)7;/h1-3,5-8H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol?
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol has a molecular weight of 553.59 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol is sourced from PubChem (CID 59512721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).