iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C20H11F3IrN3O- — CID 58240188

IUPACiridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(-c3cc[c-]c(-c4ccccn4)c3)o2)cc1.[Ir]
InChIInChI=1S/C20H11F3N3O.Ir/c21-20(22,23)16-9-7-13(8-10-16)18-25-26-19(27-18)15-5-3-4-14(12-15)17-6-1-2-11-24-17;/h1-3,5-12H;/q-1;
InChIKeyNMUNZGUBZPUDQI-UHFFFAOYSA-N
MW558.54 g/mol
LogP5.28
Rot. Bonds3

About iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 58240188) has the molecular formula C20H11F3IrN3O- and a molecular weight of 558.54 g/mol. Its IUPAC name is iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameiridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID58240188
Molecular FormulaC20H11F3IrN3O-
Molecular Weight558.54 g/mol
Exact Mass559.05
IUPAC Nameiridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(-c3cc[c-]c(-c4ccccn4)c3)o2)cc1.[Ir]
InChIInChI=1S/C20H11F3N3O.Ir/c21-20(22,23)16-9-7-13(8-10-16)18-25-26-19(27-18)15-5-3-4-14(12-15)17-6-1-2-11-24-17;/h1-3,5-12H;/q-1;
InChIKeyNMUNZGUBZPUDQI-UHFFFAOYSA-N
XLogP5.28
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 58240188) is iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2nnc(-c3cc[c-]c(-c4ccccn4)c3)o2)cc1.[Ir].
What is the InChIKey of iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is NMUNZGUBZPUDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N3O.Ir/c21-20(22,23)16-9-7-13(8-10-16)18-25-26-19(27-18)15-5-3-4-14(12-15)17-6-1-2-11-24-17;/h1-3,5-12H;/q-1;.
What are the key properties of iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 558.54 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 58240188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).