tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate

C60H78Cu3N6O24 — CID 139036623

IUPACtricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate
SMILESCC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].O.O.O.O.O.O.[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.6C4H8O3.3Cu.6H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-4(2,7)3(5)6;;;;;;;;;/h3*1-8H;6*7H,1-2H3,(H,5,6);;;;6*1H2/q;;;;;;;;;3*+2;;;;;;/p-6
InChIKeyYPEUQZRJFLJMDI-UHFFFAOYSA-H
MW1457.94 g/mol
LogP-5.56
Rot. Bonds6

About tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate

tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate (PubChem CID 139036623) has the molecular formula C60H78Cu3N6O24 and a molecular weight of 1457.94 g/mol. Its IUPAC name is tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate.

Molecular Properties

Compound Nametricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate
PubChem CID139036623
Molecular FormulaC60H78Cu3N6O24
Molecular Weight1457.94 g/mol
Exact Mass1455.30
IUPAC Nametricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate
SMILESCC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].O.O.O.O.O.O.[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.6C4H8O3.3Cu.6H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-4(2,7)3(5)6;;;;;;;;;/h3*1-8H;6*7H,1-2H3,(H,5,6);;;;6*1H2/q;;;;;;;;;3*+2;;;;;;/p-6
InChIKeyYPEUQZRJFLJMDI-UHFFFAOYSA-H
XLogP-5.56
TPSA628.50 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.94
LogP ≤ 5-5.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
CID 139097437
Cerium(3+);1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diolate;1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-olate;bis(1,10-phenanthroline);toluene
CID 139167986
Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Cobalt(3+);tris(1,10-phenanthroline);perchlorate
CID 176468466
N-[3-[[9-[3-(dipyridin-4-ylamino)propyliminomethyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methylideneamino]propyl]-N-pyridin-4-ylpyridin-4-amine;oxalic acid
CID 177641706
N-[3-[[9-[3-(dipyridin-3-ylamino)propyliminomethyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methylideneamino]propyl]-N-pyridin-3-ylpyridin-3-amine;oxalic acid
CID 177656082
Dichlorotris(1,10-phenanthroline)ruthenium(II) hydrate
CID 59869622
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;europium(2+);europium(3+);bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);4-hydroxypent-3-en-2-one;tris(1,10-phenanthroline);terbium;terbium(3+);octachloride
CID 157166475
Cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;heptakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157432516
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;hexakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157616899
4,7-Bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;2-(4-fluorobenzene-6-id-1-yl)pyridine;4-(4-fluorophenyl)-1,10-phenanthroline;2-(4-methylbenzene-6-id-1-yl)pyridine;rhenium;4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;trihydrochloride
CID 158356049

Frequently Asked Questions

What is the IUPAC name of tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate?
The IUPAC name of tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate (CID 139036623) is tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate.
What is the SMILES notation for tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate?
The canonical SMILES for tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate is CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].O.O.O.O.O.O.[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate?
The InChIKey is YPEUQZRJFLJMDI-UHFFFAOYSA-H. The full InChI is InChI=1S/3C12H8N2.6C4H8O3.3Cu.6H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-4(2,7)3(5)6;;;;;;;;;/h3*1-8H;6*7H,1-2H3,(H,5,6);;;;6*1H2/q;;;;;;;;;3*+2;;;;;;/p-6.
What are the key properties of tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate?
tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate has a molecular weight of 1457.94 g/mol, XLogP of -5.56, 6 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;hexakis(2-hydroxy-2-methylpropanoate);tris(1,10-phenanthroline);hexahydrate is sourced from PubChem (CID 139036623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).