octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide

C72H82Cu8F12N18O24S4 — CID 139130589

IUPACoctacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
SMILESC/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.CC#N.CC#N.CC([O-])=NCc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/8C8H10N2O.2C2H3N.4CHF3O3S.8Cu.4H2O/c8*1-7(11)10-6-8-4-2-3-5-9-8;2*1-2-3;4*2-1(3,4)8(5,6)7;;;;;;;;;;;;/h8*2-5H,6H2,1H3,(H,10,11);2*1H3;4*(H,5,6,7);;;;;;;;;4*1H2/q;;;;;;;;;;;;;;8*+2;;;;/p-16
InChIKeyFDYRKXLFNZQBFY-UHFFFAOYSA-A
MW2448.16 g/mol
LogP3.42
Rot. Bonds16

About octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide

octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide (PubChem CID 139130589) has the molecular formula C72H82Cu8F12N18O24S4 and a molecular weight of 2448.16 g/mol. Its IUPAC name is octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide.

Molecular Properties

Compound Nameoctacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
PubChem CID139130589
Molecular FormulaC72H82Cu8F12N18O24S4
Molecular Weight2448.16 g/mol
Exact Mass2441.88
IUPAC Nameoctacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
SMILESC/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.CC#N.CC#N.CC([O-])=NCc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/8C8H10N2O.2C2H3N.4CHF3O3S.8Cu.4H2O/c8*1-7(11)10-6-8-4-2-3-5-9-8;2*1-2-3;4*2-1(3,4)8(5,6)7;;;;;;;;;;;;/h8*2-5H,6H2,1H3,(H,10,11);2*1H3;4*(H,5,6,7);;;;;;;;;4*1H2/q;;;;;;;;;;;;;;8*+2;;;;/p-16
InChIKeyFDYRKXLFNZQBFY-UHFFFAOYSA-A
XLogP3.42
TPSA782.86 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002448.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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(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
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
Hexasilver;bis(4,5,10,11,16,17-hexapyridin-2-yl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene);hexakis(trifluoromethanesulfonate);hexahydrate
CID 139089119
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828
Bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate
CID 139119193
benzene;bis(N,N-dimethylpyridin-4-amine);bis(2,6-dipyridin-2-ylpyridine);bis(gold(3+));hexakis(trifluoromethanesulfonate)
CID 139123495
tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139125462
bis(europium(3+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139129491

Frequently Asked Questions

What is the IUPAC name of octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
The IUPAC name of octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide (CID 139130589) is octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide.
What is the SMILES notation for octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
The canonical SMILES for octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide is C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.CC#N.CC#N.CC([O-])=NCc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
The InChIKey is FDYRKXLFNZQBFY-UHFFFAOYSA-A. The full InChI is InChI=1S/8C8H10N2O.2C2H3N.4CHF3O3S.8Cu.4H2O/c8*1-7(11)10-6-8-4-2-3-5-9-8;2*1-2-3;4*2-1(3,4)8(5,6)7;;;;;;;;;;;;/h8*2-5H,6H2,1H3,(H,10,11);2*1H3;4*(H,5,6,7);;;;;;;;;4*1H2/q;;;;;;;;;;;;;;8*+2;;;;/p-16.
What are the key properties of octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide has a molecular weight of 2448.16 g/mol, XLogP of 3.42, 16 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide is sourced from PubChem (CID 139130589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).