bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium

C28H18F10IrN4-4 — CID 170518294

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium
SMILESCC=[N-].CC=[N-].Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
InChIInChI=1S/2C12H5F5N.2C2H4N.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*1-2-3;/h2*1-2,4-6H;2*2H,1H3;/q4*-1;
InChIKeyRNAOPZKFLVASRN-UHFFFAOYSA-N
MW792.68 g/mol
LogP8.98
Rot. Bonds2

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium (PubChem CID 170518294) has the molecular formula C28H18F10IrN4-4 and a molecular weight of 792.68 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium
PubChem CID170518294
Molecular FormulaC28H18F10IrN4-4
Molecular Weight792.68 g/mol
Exact Mass793.10
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium
SMILESCC=[N-].CC=[N-].Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
InChIInChI=1S/2C12H5F5N.2C2H4N.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*1-2-3;/h2*1-2,4-6H;2*2H,1H3;/q4*-1;
InChIKeyRNAOPZKFLVASRN-UHFFFAOYSA-N
XLogP8.98
TPSA70.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.68
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R)-2-[6-fluoro-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44427419
(1R,2R,4R)-2-[5-(6-fluoro-2-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44593644
Mls000104384
CID 778626
5,5'-Bis(trifluoromethyl)-2,2'-bipyridyl
CID 589903
1,6-Dimethyl-2-phenyl-4,5-dihydro-3a,5a-diaza-as-indacene
CID 778625
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
2-(2-Fluorophenyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633417
[18F]Azan
CID 25069722
4-(2,4-Difluorophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 5233210
8-Methyl-2-phenyl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine
CID 772855
Iridium;tris(2-phenylpyridine)
CID 23386734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium (CID 170518294) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium is CC=[N-].CC=[N-].Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium?
The InChIKey is RNAOPZKFLVASRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H5F5N.2C2H4N.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*1-2-3;/h2*1-2,4-6H;2*2H,1H3;/q4*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium has a molecular weight of 792.68 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);ethylideneazanide;iridium is sourced from PubChem (CID 170518294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).