dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)

C44H40Cu2F6N8O10S2 — CID 139068503

IUPACdicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)
SMILESO=C([O-])C(=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1
InChIInChI=1S/4C10H10N2.C2H2O4.2CHF3O3S.2Cu/c4*1-2-5-10(6-3-1)9-12-8-4-7-11-12;3-1(4)2(5)6;2*2-1(3,4)8(5,6)7;;/h4*1-8H,9H2;(H,3,4)(H,5,6);2*(H,5,6,7);;/q;;;;;;;2*+2/p-4
InChIKeyQFGAMAKDMCJLSK-UHFFFAOYSA-J
MW1146.06 g/mol
LogP4.31
Rot. Bonds8

About dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)

dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate) (PubChem CID 139068503) has the molecular formula C44H40Cu2F6N8O10S2 and a molecular weight of 1146.06 g/mol. Its IUPAC name is dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)
PubChem CID139068503
Molecular FormulaC44H40Cu2F6N8O10S2
Molecular Weight1146.06 g/mol
Exact Mass1144.08
IUPAC Namedicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)
SMILESO=C([O-])C(=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1
InChIInChI=1S/4C10H10N2.C2H2O4.2CHF3O3S.2Cu/c4*1-2-5-10(6-3-1)9-12-8-4-7-11-12;3-1(4)2(5)6;2*2-1(3,4)8(5,6)7;;/h4*1-8H,9H2;(H,3,4)(H,5,6);2*(H,5,6,7);;/q;;;;;;;2*+2/p-4
InChIKeyQFGAMAKDMCJLSK-UHFFFAOYSA-J
XLogP4.31
TPSA265.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.06
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Disilver;bis(1-[[2-[2-[di(pyrazol-1-yl)methyl]phenyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(trifluoromethanesulfonate)
CID 139146586

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate) (CID 139068503) is dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate) is O=C([O-])C(=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.c1ccc(Cn2cccn2)cc1.
What is the InChIKey of dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)?
The InChIKey is QFGAMAKDMCJLSK-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H10N2.C2H2O4.2CHF3O3S.2Cu/c4*1-2-5-10(6-3-1)9-12-8-4-7-11-12;3-1(4)2(5)6;2*2-1(3,4)8(5,6)7;;/h4*1-8H,9H2;(H,3,4)(H,5,6);2*(H,5,6,7);;/q;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate)?
dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate) has a molecular weight of 1146.06 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(1-benzylpyrazole);oxalate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139068503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).