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

C28H18F2IrN2-2 — CID 168821524

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
SMILESFc1c[c-]c(-c2cc(-c3ccccc3)ccn2)c(F)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10F2N.C11H8N.Ir/c18-14-6-7-15(16(19)11-14)17-10-13(8-9-20-17)12-4-2-1-3-5-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;
InChIKeyHVZGWVHFGUMQGC-UHFFFAOYSA-N
MW612.68 g/mol
LogP7.04
Rot. Bonds3

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine (PubChem CID 168821524) has the molecular formula C28H18F2IrN2-2 and a molecular weight of 612.68 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
PubChem CID168821524
Molecular FormulaC28H18F2IrN2-2
Molecular Weight612.68 g/mol
Exact Mass613.11
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
SMILESFc1c[c-]c(-c2cc(-c3ccccc3)ccn2)c(F)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10F2N.C11H8N.Ir/c18-14-6-7-15(16(19)11-14)17-10-13(8-9-20-17)12-4-2-1-3-5-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;
InChIKeyHVZGWVHFGUMQGC-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-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 168821993
2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823015
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59622169
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 58898829
2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 58898335
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);ethenylbenzene;tetrakis(iridium(3+));bis(2-phenylpyridine)
CID 159182085
iridium;tris(2-phenylpyridine)
CID 23386734
2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162707124
2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
CID 168822046

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine (CID 168821524) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine is Fc1c[c-]c(-c2cc(-c3ccccc3)ccn2)c(F)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
The InChIKey is HVZGWVHFGUMQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N.C11H8N.Ir/c18-14-6-7-15(16(19)11-14)17-10-13(8-9-20-17)12-4-2-1-3-5-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;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-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168821524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).