dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate

C40H36Cu2N8O15 — CID 139059307

IUPACdicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
SMILESO.O.O.O.O=C([O-])C[C@H](O)C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.C4H6O5.2Cu.2NO3.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-2(4(8)9)1-3(6)7;;;2*2-1(3)4;;;;/h3*1-8H;2,5H,1H2,(H,6,7)(H,8,9);;;;;4*1H2/q;;;;2*+2;2*-1;;;;/p-2/t;;;2-;;;;;;;;/m...0......../s1
InChIKeyCWGYVBKEGDSMGV-FEEGWIBESA-L
MW995.86 g/mol
LogP0.80
Rot. Bonds3

About dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate

dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate (PubChem CID 139059307) has the molecular formula C40H36Cu2N8O15 and a molecular weight of 995.86 g/mol. Its IUPAC name is dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate.

Molecular Properties

Compound Namedicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
PubChem CID139059307
Molecular FormulaC40H36Cu2N8O15
Molecular Weight995.86 g/mol
Exact Mass994.09
IUPAC Namedicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
SMILESO.O.O.O.O=C([O-])C[C@H](O)C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.C4H6O5.2Cu.2NO3.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-2(4(8)9)1-3(6)7;;;2*2-1(3)4;;;;/h3*1-8H;2,5H,1H2,(H,6,7)(H,8,9);;;;;4*1H2/q;;;;2*+2;2*-1;;;;/p-2/t;;;2-;;;;;;;;/m...0......../s1
InChIKeyCWGYVBKEGDSMGV-FEEGWIBESA-L
XLogP0.80
TPSA436.23 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.86
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 139207244
lead(2+);1,10-phenanthroline;benzoate;nitrate;hydrate
CID 139083398
bis(2,6-dihydroxybenzoate);dysprosium(3+);bis(1,10-phenanthroline);nitrate
CID 139080132
dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
CID 139069035
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate
CID 139055845
2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate
CID 71625008
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
dysprosium;bis(4-hydroxypentan-2-one);bis(1,10-phenanthroline);thulium
CID 157195176
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114

Frequently Asked Questions

What is the IUPAC name of dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate?
The IUPAC name of dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate (CID 139059307) is dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate.
What is the SMILES notation for dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate?
The canonical SMILES for dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate is O.O.O.O.O=C([O-])C[C@H](O)C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate?
The InChIKey is CWGYVBKEGDSMGV-FEEGWIBESA-L. The full InChI is InChI=1S/3C12H8N2.C4H6O5.2Cu.2NO3.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-2(4(8)9)1-3(6)7;;;2*2-1(3)4;;;;/h3*1-8H;2,5H,1H2,(H,6,7)(H,8,9);;;;;4*1H2/q;;;;2*+2;2*-1;;;;/p-2/t;;;2-;;;;;;;;/m...0......../s1.
What are the key properties of dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate?
dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate has a molecular weight of 995.86 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate is sourced from PubChem (CID 139059307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).