2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine

C28H18F2IrN2-2 — CID 168823015

IUPAC2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILESFc1[c-]c(-c2ccccn2)c(F)cc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C17H12N.C11H6F2N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;12-8-4-5-10(13)9(7-8)11-3-1-2-6-14-11;/h1-9,11-13H;1-6H;/q2*-1;
InChIKeyNCPOGXJUPXLGEJ-UHFFFAOYSA-N
MW612.68 g/mol
LogP7.04
Rot. Bonds3

About 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine

2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine (PubChem CID 168823015) has the molecular formula C28H18F2IrN2-2 and a molecular weight of 612.68 g/mol. Its IUPAC name is 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
PubChem CID168823015
Molecular FormulaC28H18F2IrN2-2
Molecular Weight612.68 g/mol
Exact Mass613.11
IUPAC Name2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILESFc1[c-]c(-c2ccccn2)c(F)cc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C17H12N.C11H6F2N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;12-8-4-5-10(13)9(7-8)11-3-1-2-6-14-11;/h1-9,11-13H;1-6H;/q2*-1;
InChIKeyNCPOGXJUPXLGEJ-UHFFFAOYSA-N
XLogP7.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 57.04
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-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823077
iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 168821993
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
CID 168821524
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
CID 168822046
2-(2-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 21044153
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808
iridium;tris(2-phenylpyridine)
CID 23386734
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The IUPAC name of 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine (CID 168823015) is 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine is Fc1[c-]c(-c2ccccn2)c(F)cc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The InChIKey is NCPOGXJUPXLGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C11H6F2N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;12-8-4-5-10(13)9(7-8)11-3-1-2-6-14-11;/h1-9,11-13H;1-6H;/q2*-1;.
What are the key properties of 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 612.68 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 168823015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).