3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

C29H20F7IrN8-5 — CID 167413532

IUPAC3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cn1cc(-c2[c-]cc(F)nc2F)nc1-c1[c-]cc(F)nc1F.[Ir]
InChIInChI=1S/C15H14F3N4.C14H6F4N4.Ir/c1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;1-22-6-9(7-2-4-10(15)20-12(7)17)19-14(22)8-3-5-11(16)21-13(8)18;/h3-8,10-11H,1-2H3;4-6H,1H3;/q-3;-2;
InChIKeyVTFXBUJZSZDCNV-UHFFFAOYSA-N
MW805.74 g/mol
LogP5.89
Rot. Bonds4

About 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 167413532) has the molecular formula C29H20F7IrN8-5 and a molecular weight of 805.74 g/mol. Its IUPAC name is 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

Molecular Properties

Compound Name3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
PubChem CID167413532
Molecular FormulaC29H20F7IrN8-5
Molecular Weight805.74 g/mol
Exact Mass806.14
IUPAC Name3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cn1cc(-c2[c-]cc(F)nc2F)nc1-c1[c-]cc(F)nc1F.[Ir]
InChIInChI=1S/C15H14F3N4.C14H6F4N4.Ir/c1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;1-22-6-9(7-2-4-10(15)20-12(7)17)19-14(22)8-3-5-11(16)21-13(8)18;/h3-8,10-11H,1-2H3;4-6H,1H3;/q-3;-2;
InChIKeyVTFXBUJZSZDCNV-UHFFFAOYSA-N
XLogP5.89
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.74
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole
CID 58401384
2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413501
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413515
3-[2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413517
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413534
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413539
CID 167413549
CID 167413549
Bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium
CID 58163247
Tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401349
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401799
Bis(1,4-dimethyl-2-phenylimidazole);platinum(2+)
CID 58401837

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?
The IUPAC name of 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 167413532) is 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide.
What is the SMILES notation for 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?
The canonical SMILES for 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cn1cc(-c2[c-]cc(F)nc2F)nc1-c1[c-]cc(F)nc1F.[Ir].
What is the InChIKey of 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?
The InChIKey is VTFXBUJZSZDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N4.C14H6F4N4.Ir/c1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;1-22-6-9(7-2-4-10(15)20-12(7)17)19-14(22)8-3-5-11(16)21-13(8)18;/h3-8,10-11H,1-2H3;4-6H,1H3;/q-3;-2;.
What are the key properties of 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?
3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide has a molecular weight of 805.74 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is sourced from PubChem (CID 167413532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).