2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid

C20H12F2IrN3O3- — CID 91866468

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2nnc(-c3ccc(F)cc3)o2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C14H7F2N2O.C6H5NO2.Ir/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10;8-6(9)5-3-1-2-4-7-5;/h1-3,5-8H;1-4H,(H,8,9);/q-1;;
InChIKeyYRGSRDCTGTVYSY-UHFFFAOYSA-N
MW572.55 g/mol
LogP4.26
Rot. Bonds3

About 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid

2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid (PubChem CID 91866468) has the molecular formula C20H12F2IrN3O3- and a molecular weight of 572.55 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid
PubChem CID91866468
Molecular FormulaC20H12F2IrN3O3-
Molecular Weight572.55 g/mol
Exact Mass573.05
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2nnc(-c3ccc(F)cc3)o2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C14H7F2N2O.C6H5NO2.Ir/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10;8-6(9)5-3-1-2-4-7-5;/h1-3,5-8H;1-4H,(H,8,9);/q-1;;
InChIKeyYRGSRDCTGTVYSY-UHFFFAOYSA-N
XLogP4.26
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
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)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
CID 59512721
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid
CID 91867153
gadolinium;pyridine-2-carboxylic acid
CID 175231422
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
hafnium;pyridine-2-carboxylic acid
CID 175130925
CID 175246691
CID 175246691
europium;pyridine-2-carboxylic acid
CID 174808227
oxovanadium;bis(pyridine-2-carboxylic acid)
CID 73357763
2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;tetrakis(pyridine-2-carboxylic acid)
CID 158320416
benzene;iridium;pyridine-2-carboxylic acid
CID 175281168
2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59343982

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid (CID 91866468) is 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid is Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)o2)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is YRGSRDCTGTVYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N2O.C6H5NO2.Ir/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10;8-6(9)5-3-1-2-4-7-5;/h1-3,5-8H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid?
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 572.55 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 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;pyridine-2-carboxylic acid is sourced from PubChem (CID 91866468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).