tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)

C55H33F12Ir3N16-3 — CID 158853039

IUPACtris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)
SMILESFC(F)(F)C1=NC(c2ccccn2)N=N1.FC(F)(F)C1=NC(c2ccccn2)N=N1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].c1ccc(C2N=NN=N2)nc1
InChIInChI=1S/3C11H6F2N.2C8H5F3N4.C6H5N5.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h3*1-4,6-7H;2*1-4,6H;1-4,6H;;;/q3*-1;;;;;;
InChIKeyXOLNJPLQXMGHHG-UHFFFAOYSA-N
MW1722.61 g/mol
LogP15.40
Rot. Bonds6

About tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine) (PubChem CID 158853039) has the molecular formula C55H33F12Ir3N16-3 and a molecular weight of 1722.61 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine).

Molecular Properties

Compound Nametris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)
PubChem CID158853039
Molecular FormulaC55H33F12Ir3N16-3
Molecular Weight1722.61 g/mol
Exact Mass1724.18
IUPAC Nametris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)
SMILESFC(F)(F)C1=NC(c2ccccn2)N=N1.FC(F)(F)C1=NC(c2ccccn2)N=N1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].c1ccc(C2N=NN=N2)nc1
InChIInChI=1S/3C11H6F2N.2C8H5F3N4.C6H5N5.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h3*1-4,6-7H;2*1-4,6H;1-4,6H;;;/q3*-1;;;;;;
InChIKeyXOLNJPLQXMGHHG-UHFFFAOYSA-N
XLogP15.40
TPSA200.94 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.61
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine) with MolForge

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Related Compounds

Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
Gross107 (Sudhakar)
CID 139174614
Iridium;bis(2-phenylpyridine);2-pyridin-2-ylpyridine
CID 59773775
Tetrakis(bis(pyridin-2-ylmethyl)azanide);bis(iron(2+))
CID 139115232
2,6-Bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 57796219

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)?
The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine) (CID 158853039) is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine).
What is the SMILES notation for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)?
The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine) is FC(F)(F)C1=NC(c2ccccn2)N=N1.FC(F)(F)C1=NC(c2ccccn2)N=N1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].c1ccc(C2N=NN=N2)nc1.
What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)?
The InChIKey is XOLNJPLQXMGHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H6F2N.2C8H5F3N4.C6H5N5.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h3*1-4,6-7H;2*1-4,6H;1-4,6H;;;/q3*-1;;;;;;.
What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)?
tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine) has a molecular weight of 1722.61 g/mol, XLogP of 15.40, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine) is sourced from PubChem (CID 158853039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).