tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))

C69H36F18Ir2N6 — CID 161090395

IUPACtris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1F.Fc1c[c-]c(-c2ccccn2)cc1F.Fc1c[c-]c(-c2ccccn2)cc1F.[Ir+3].[Ir+3]
InChIInChI=1S/3C12H6F4N.3C11H6F2N.2Ir/c3*13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;3*12-9-5-4-8(7-10(9)13)11-3-1-2-6-14-11;;/h3*1,3-7H;3*1-3,5-7H;;/q6*-1;2*+3
InChIKeyAAUKACWDLHDYFM-UHFFFAOYSA-N
MW1675.49 g/mol
LogP19.60
Rot. Bonds6

About tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))

tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)) (PubChem CID 161090395) has the molecular formula C69H36F18Ir2N6 and a molecular weight of 1675.49 g/mol. Its IUPAC name is tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)).

Molecular Properties

Compound Nametris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))
PubChem CID161090395
Molecular FormulaC69H36F18Ir2N6
Molecular Weight1675.49 g/mol
Exact Mass1676.20
IUPAC Nametris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1F.Fc1c[c-]c(-c2ccccn2)cc1F.Fc1c[c-]c(-c2ccccn2)cc1F.[Ir+3].[Ir+3]
InChIInChI=1S/3C12H6F4N.3C11H6F2N.2Ir/c3*13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;3*12-9-5-4-8(7-10(9)13)11-3-1-2-6-14-11;;/h3*1,3-7H;3*1-3,5-7H;;/q6*-1;2*+3
InChIKeyAAUKACWDLHDYFM-UHFFFAOYSA-N
XLogP19.60
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001675.49
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Iridium;tris(2-phenylpyridine)
CID 23386734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
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tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
(2,2-Bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate
CID 71534097
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
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Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
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Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
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Frequently Asked Questions

What is the IUPAC name of tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))?
The IUPAC name of tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)) (CID 161090395) is tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)).
What is the SMILES notation for tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))?
The canonical SMILES for tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)) is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1F.Fc1c[c-]c(-c2ccccn2)cc1F.Fc1c[c-]c(-c2ccccn2)cc1F.[Ir+3].[Ir+3].
What is the InChIKey of tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))?
The InChIKey is AAUKACWDLHDYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H6F4N.3C11H6F2N.2Ir/c3*13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;3*12-9-5-4-8(7-10(9)13)11-3-1-2-6-14-11;;/h3*1,3-7H;3*1-3,5-7H;;/q6*-1;2*+3.
What are the key properties of tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+))?
tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)) has a molecular weight of 1675.49 g/mol, XLogP of 19.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium(3+)) is sourced from PubChem (CID 161090395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).