2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one

C21H11F5IrN4O-2 — CID 20807268

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=c1cc(-c2cnccn2)[n-]c(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C11H6F2N.C10H6F3N3O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-10(12,13)9-4-6(17)3-7(16-9)8-5-14-1-2-15-8;/h1-4,6-7H;1-5H,(H,16,17);/q-1;;/p-1
InChIKeyRDVSLMWWUUDKEL-UHFFFAOYSA-M
MW622.55 g/mol
LogP4.30
Rot. Bonds2

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one (PubChem CID 20807268) has the molecular formula C21H11F5IrN4O-2 and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one
PubChem CID20807268
Molecular FormulaC21H11F5IrN4O-2
Molecular Weight622.55 g/mol
Exact Mass623.05
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=c1cc(-c2cnccn2)[n-]c(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C11H6F2N.C10H6F3N3O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-10(12,13)9-4-6(17)3-7(16-9)8-5-14-1-2-15-8;/h1-4,6-7H;1-5H,(H,16,17);/q-1;;/p-1
InChIKeyRDVSLMWWUUDKEL-UHFFFAOYSA-M
XLogP4.30
TPSA69.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Copper;2-pyridin-2-ylpyridine;bis(3-(trifluoromethyl)pyridin-1-id-2-one);hydrate
CID 139126663
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807186
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807273
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807279
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807351
1,3-Bis(trifluoromethyl)benzene-2-ide;2-phenyl-6-pyridin-2-ylpyridine;platinum(2+)
CID 23528003
Benzene;platinum(2+);2-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23528036
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide
CID 57603944
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
CID 57603968
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881160
Iridium;2-phenylpyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 58986653
Iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine
CID 59005685

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one (CID 20807268) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=c1cc(-c2cnccn2)[n-]c(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one?
The InChIKey is RDVSLMWWUUDKEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F2N.C10H6F3N3O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-10(12,13)9-4-6(17)3-7(16-9)8-5-14-1-2-15-8;/h1-4,6-7H;1-5H,(H,16,17);/q-1;;/p-1.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one has a molecular weight of 622.55 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one is sourced from PubChem (CID 20807268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).