dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)

C44H26Cu2N4O16 — CID 139071821

IUPACdicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)
SMILESO=C([O-])C(=O)[O-].O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C9H6O6.C2H2O4.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3-1(4)2(5)6;;/h2*1-8H;2*1-3H,(H,10,11)(H,12,13)(H,14,15);(H,3,4)(H,5,6);;/q;;;;;2*+2/p-4
InChIKeyHZOZYMXCSOTUHR-UHFFFAOYSA-J
MW993.80 g/mol
LogP0.94
Rot. Bonds6

About dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)

dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline) (PubChem CID 139071821) has the molecular formula C44H26Cu2N4O16 and a molecular weight of 993.80 g/mol. Its IUPAC name is dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline).

Molecular Properties

Compound Namedicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)
PubChem CID139071821
Molecular FormulaC44H26Cu2N4O16
Molecular Weight993.80 g/mol
Exact Mass991.99
IUPAC Namedicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)
SMILESO=C([O-])C(=O)[O-].O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C9H6O6.C2H2O4.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3-1(4)2(5)6;;/h2*1-8H;2*1-3H,(H,10,11)(H,12,13)(H,14,15);(H,3,4)(H,5,6);;/q;;;;;2*+2/p-4
InChIKeyHZOZYMXCSOTUHR-UHFFFAOYSA-J
XLogP0.94
TPSA361.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.80
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Cobalt(II) phenanthroline-benzoate
CID 129865376
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
tris(dibenzoylmethanido)(o-phenanthroline)europium(III)
CID 139065699
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Bis(hydrogen 5-nitroisophthalato)(1,10-phenanthroline)lead(II) monohydrate
CID 139067011

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)?
The IUPAC name of dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline) (CID 139071821) is dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline).
What is the SMILES notation for dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)?
The canonical SMILES for dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline) is O=C([O-])C(=O)[O-].O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)?
The InChIKey is HZOZYMXCSOTUHR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C9H6O6.C2H2O4.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3-1(4)2(5)6;;/h2*1-8H;2*1-3H,(H,10,11)(H,12,13)(H,14,15);(H,3,4)(H,5,6);;/q;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline)?
dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline) has a molecular weight of 993.80 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(3,5-dicarboxybenzoate);oxalate;bis(1,10-phenanthroline) is sourced from PubChem (CID 139071821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).