copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate

C32H34CuN4O13 — CID 139044159

IUPACcopper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
SMILESO.O.O.O.O.O=C([O-])C[C@@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H10O8.Cu.5H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;;;;;;/h2*1-8H;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;5*1H2/q;;;+2;;;;;/p-2/t;;3-,4+;;;;;;
InChIKeyVVFOCGZDSNNLEY-KIBBFYLISA-L
MW746.19 g/mol
LogP-1.89
Rot. Bonds7

About copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate

copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate (PubChem CID 139044159) has the molecular formula C32H34CuN4O13 and a molecular weight of 746.19 g/mol. Its IUPAC name is copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate.

Molecular Properties

Compound Namecopper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
PubChem CID139044159
Molecular FormulaC32H34CuN4O13
Molecular Weight746.19 g/mol
Exact Mass745.14
IUPAC Namecopper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
SMILESO.O.O.O.O.O=C([O-])C[C@@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H10O8.Cu.5H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;;;;;;/h2*1-8H;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;5*1H2/q;;;+2;;;;;/p-2/t;;3-,4+;;;;;;
InChIKeyVVFOCGZDSNNLEY-KIBBFYLISA-L
XLogP-1.89
TPSA363.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.19
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139044158
Copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate
CID 139050964
Cobalt(3+);bis(1,10-phenanthroline);carbonate;perchlorate
CID 139053385
Dicopper;bis(1,10-phenanthroline);tetracyanate
CID 139054928
di-mu-methacrylato-O:O'-bis[(1,10-phenanthroline-N,N')bis(methacrylato-O,O') ytterbium(III)]
CID 139056763
(1,1-cyclobutanedicarboxylato-kappa^2^O,O') (1,10-phenanthroline-kappa^2^N,N')palladium(II) dihydrate
CID 139059069
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139060088
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')nickel(II)
CID 139060089
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139060090
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Bis[mu-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]
CID 139066293

Frequently Asked Questions

What is the IUPAC name of copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate?
The IUPAC name of copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate (CID 139044159) is copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate.
What is the SMILES notation for copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate?
The canonical SMILES for copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate is O.O.O.O.O.O=C([O-])C[C@@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate?
The InChIKey is VVFOCGZDSNNLEY-KIBBFYLISA-L. The full InChI is InChI=1S/2C12H8N2.C8H10O8.Cu.5H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;;;;;;/h2*1-8H;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;5*1H2/q;;;+2;;;;;/p-2/t;;3-,4+;;;;;;.
What are the key properties of copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate?
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate has a molecular weight of 746.19 g/mol, XLogP of -1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate is sourced from PubChem (CID 139044159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).