zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)

C31H24F6N6O6S2Zn — CID 139042425

IUPACzinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C27H21N5.C2H3N.2CHF3O3S.Zn/c1-27(24-14-4-7-19-30-24,25-15-8-12-22(31-25)20-10-2-5-17-28-20)26-16-9-13-23(32-26)21-11-3-6-18-29-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-19H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyXFFIKTYEPGLFDB-UHFFFAOYSA-L
MW820.08 g/mol
LogP5.98
Rot. Bonds5

About zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)

zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139042425) has the molecular formula C31H24F6N6O6S2Zn and a molecular weight of 820.08 g/mol. Its IUPAC name is zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
PubChem CID139042425
Molecular FormulaC31H24F6N6O6S2Zn
Molecular Weight820.08 g/mol
Exact Mass818.04
IUPAC Namezinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C27H21N5.C2H3N.2CHF3O3S.Zn/c1-27(24-14-4-7-19-30-24,25-15-8-12-22(31-25)20-10-2-5-17-28-20)26-16-9-13-23(32-26)21-11-3-6-18-29-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-19H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyXFFIKTYEPGLFDB-UHFFFAOYSA-L
XLogP5.98
TPSA202.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.08
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
[Co(bpyPY2Me)(MeCN)(OTf)](OTf)
CID 139042184
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
[Co(bpyPY2OH)(MeCN)(OTf)](OTf)
CID 139042188
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
Acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
CID 139042190
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316

Frequently Asked Questions

What is the IUPAC name of zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) (CID 139042425) is zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) is CC#N.CC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].
What is the InChIKey of zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is XFFIKTYEPGLFDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21N5.C2H3N.2CHF3O3S.Zn/c1-27(24-14-4-7-19-30-24,25-15-8-12-22(31-25)20-10-2-5-17-28-20)26-16-9-13-23(32-26)21-11-3-6-18-29-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-19H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 820.08 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;acetonitrile;2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).