2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine

C23H14F4IrN2-2 — CID 162483808

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H6F4N.C11H8N.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1,3-7H;1-6,8-9H;/q2*-1;
InChIKeyCLWBGIYXEVJQGO-UHFFFAOYSA-N
MW586.59 g/mol
LogP6.25
Rot. Bonds2

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

2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine (PubChem CID 162483808) has the molecular formula C23H14F4IrN2-2 and a molecular weight of 586.59 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
PubChem CID162483808
Molecular FormulaC23H14F4IrN2-2
Molecular Weight586.59 g/mol
Exact Mass587.07
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H6F4N.C11H8N.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1,3-7H;1-6,8-9H;/q2*-1;
InChIKeyCLWBGIYXEVJQGO-UHFFFAOYSA-N
XLogP6.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
CID 20870829
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;tris(2-phenylpyridine)
CID 23386734
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 168822117
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;methyl-(2-methylphosphanylphenyl)phosphane
CID 23531572
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162707124
chlorozinc(1+);2-phenylpyridine
CID 59773311
[4-butan-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;tetrakis(iridium);bis(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 161118650

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine (CID 162483808) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The InChIKey is CLWBGIYXEVJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N.C11H8N.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1,3-7H;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine has a molecular weight of 586.59 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 162483808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).