dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate

C48H40Cu2F12N4O8 — CID 139170910

IUPACdicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[O-]c1c(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F.[O-]c1c(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F
InChIInChI=1S/2C22H18F6N2O2.2C2H4O2.2Cu/c2*23-21(24,25)17-8-3-5-14(19(17)31)11-30(13-16-7-1-2-10-29-16)12-15-6-4-9-18(20(15)32)22(26,27)28;2*1-2(3)4;;/h2*1-10,31-32H,11-13H2;2*1H3,(H,3,4);;/q;;;;2*+2/p-4
InChIKeyAOMWLLGGWNHGPV-UHFFFAOYSA-J
MW1155.94 g/mol
LogP7.71
Rot. Bonds12

About dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate

dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate (PubChem CID 139170910) has the molecular formula C48H40Cu2F12N4O8 and a molecular weight of 1155.94 g/mol. Its IUPAC name is dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate.

Molecular Properties

Compound Namedicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
PubChem CID139170910
Molecular FormulaC48H40Cu2F12N4O8
Molecular Weight1155.94 g/mol
Exact Mass1154.12
IUPAC Namedicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[O-]c1c(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F.[O-]c1c(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F
InChIInChI=1S/2C22H18F6N2O2.2C2H4O2.2Cu/c2*23-21(24,25)17-8-3-5-14(19(17)31)11-30(13-16-7-1-2-10-29-16)12-15-6-4-9-18(20(15)32)22(26,27)28;2*1-2(3)4;;/h2*1-10,31-32H,11-13H2;2*1H3,(H,3,4);;/q;;;;2*+2/p-4
InChIKeyAOMWLLGGWNHGPV-UHFFFAOYSA-J
XLogP7.71
TPSA199.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.94
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate with MolForge

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Related Compounds

Copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
CID 139170909
2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;N,N-diphenyl-2-phenylpyridin-4-amine;4-hydroxypent-3-en-2-one;bis(iridium);methane;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 160281922
2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;N,N-diphenyl-2-phenylpyridin-4-amine;4-hydroxypent-3-en-2-one;bis(iridium);platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 162218707
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Dicopper;bis(2-[[methyl-[3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenolate);ditetrafluoroborate
CID 139134421
Dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate
CID 139134422
Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139142105
2-[[Bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
CID 139142385
Dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139157496
Bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide
CID 139166365
Dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate
CID 139177158
Bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate
CID 139177455

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate?
The IUPAC name of dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate (CID 139170910) is dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate.
What is the SMILES notation for dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate?
The canonical SMILES for dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate is CC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[O-]c1c(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F.[O-]c1c(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F.
What is the InChIKey of dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate?
The InChIKey is AOMWLLGGWNHGPV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C22H18F6N2O2.2C2H4O2.2Cu/c2*23-21(24,25)17-8-3-5-14(19(17)31)11-30(13-16-7-1-2-10-29-16)12-15-6-4-9-18(20(15)32)22(26,27)28;2*1-2(3)4;;/h2*1-10,31-32H,11-13H2;2*1H3,(H,3,4);;/q;;;;2*+2/p-4.
What are the key properties of dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate?
dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate has a molecular weight of 1155.94 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate is sourced from PubChem (CID 139170910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).