iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C22H13F3IrN6O-2 — CID 58175753

IUPACiridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H9N2O.C8H4F3N4.Ir/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9H;1-4H;/q2*-1;
InChIKeyKOHIHUHKWUAXFG-UHFFFAOYSA-N
MW626.60 g/mol
LogP4.72
Rot. Bonds3

About iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58175753) has the molecular formula C22H13F3IrN6O-2 and a molecular weight of 626.60 g/mol. Its IUPAC name is iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nameiridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58175753
Molecular FormulaC22H13F3IrN6O-2
Molecular Weight626.60 g/mol
Exact Mass627.07
IUPAC Nameiridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H9N2O.C8H4F3N4.Ir/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9H;1-4H;/q2*-1;
InChIKeyKOHIHUHKWUAXFG-UHFFFAOYSA-N
XLogP4.72
TPSA91.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58175753) is iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is KOHIHUHKWUAXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N2O.C8H4F3N4.Ir/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9H;1-4H;/q2*-1;.
What are the key properties of iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 626.60 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-phenyl-2-phenyl-1,3,4-oxadiazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58175753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).