2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol

C21H13F4IrN2O- — CID 58722476

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Oc1cccc2cccnc12.[Ir]
InChIInChI=1S/C12H6F4N.C9H7NO.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1,3-7H;1-6,11H;/q-1;;
InChIKeyRDGYXQZOQGNVSQ-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.64
Rot. Bonds1

About 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol

2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol (PubChem CID 58722476) has the molecular formula C21H13F4IrN2O- and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol
PubChem CID58722476
Molecular FormulaC21H13F4IrN2O-
Molecular Weight577.56 g/mol
Exact Mass578.06
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Oc1cccc2cccnc12.[Ir]
InChIInChI=1S/C12H6F4N.C9H7NO.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1,3-7H;1-6,11H;/q-1;;
InChIKeyRDGYXQZOQGNVSQ-UHFFFAOYSA-N
XLogP5.64
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Hydroxyquinoline
CID 1923
Oxine-copper
CID 3032555
Hydroxyquinoline sulfate
CID 517000
5-Fluoro-8-quinolinol
CID 217907
7-(Piperidin-1-ylmethyl)quinolin-8-ol
CID 245742
Quinosol
CID 11507008
4-Methyl-8-hydroxyquinoline
CID 345169
Cunilate
CID 56840841
3-Methylquinolin-8-ol
CID 4332281
7-[(4-Ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 3384730
Unii-8KG95Q2dqh
CID 25268906
5-[(8-Hydroxyquinolin-5-yl)methyl]quinolin-8-ol
CID 761547

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol (CID 58722476) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Oc1cccc2cccnc12.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol?
The InChIKey is RDGYXQZOQGNVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N.C9H7NO.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1,3-7H;1-6,11H;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol?
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol has a molecular weight of 577.56 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;quinolin-8-ol is sourced from PubChem (CID 58722476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).