cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)

C33H22CeF9N6O9S3 — CID 139153054

IUPACcerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.3CHF3O3S.Ce/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;/h2*1-11H;3*(H,5,6,7);/q;;;;;+3/p-3
InChIKeyXODDBKNKBSFURW-UHFFFAOYSA-K
MW1053.87 g/mol
LogP6.57
Rot. Bonds4

About cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)

cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) (PubChem CID 139153054) has the molecular formula C33H22CeF9N6O9S3 and a molecular weight of 1053.87 g/mol. Its IUPAC name is cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namecerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
PubChem CID139153054
Molecular FormulaC33H22CeF9N6O9S3
Molecular Weight1053.87 g/mol
Exact Mass1052.95
IUPAC Namecerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.3CHF3O3S.Ce/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;/h2*1-11H;3*(H,5,6,7);/q;;;;;+3/p-3
InChIKeyXODDBKNKBSFURW-UHFFFAOYSA-K
XLogP6.57
TPSA248.94 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.87
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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
iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53350275
Acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53350277
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53350281
bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
CID 53350283
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498

Frequently Asked Questions

What is the IUPAC name of cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?
The IUPAC name of cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) (CID 139153054) is cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate).
What is the SMILES notation for cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?
The canonical SMILES for cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?
The InChIKey is XODDBKNKBSFURW-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H11N3.3CHF3O3S.Ce/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;/h2*1-11H;3*(H,5,6,7);/q;;;;;+3/p-3.
What are the key properties of cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?
cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) has a molecular weight of 1053.87 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139153054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).