dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)

C52H28Cl8Cu2N4O12 — CID 139061303

IUPACdicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)
SMILESO=C(O)c1cc(Cl)cc(Cl)c1O.O=C(O)c1cc(Cl)cc(Cl)c1O.O=C([O-])c1cc(Cl)cc(Cl)c1[O-].O=C([O-])c1cc(Cl)cc(Cl)c1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H4Cl2O3.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-3-1-4(7(11)12)6(10)5(9)2-3;;/h2*1-8H;4*1-2,10H,(H,11,12);;/q;;;;;;2*+2/p-4
InChIKeyKRKGXCWWERWFSU-UHFFFAOYSA-J
MW1311.53 g/mol
LogP11.22
Rot. Bonds4

About dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)

dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline) (PubChem CID 139061303) has the molecular formula C52H28Cl8Cu2N4O12 and a molecular weight of 1311.53 g/mol. Its IUPAC name is dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline).

Molecular Properties

Compound Namedicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)
PubChem CID139061303
Molecular FormulaC52H28Cl8Cu2N4O12
Molecular Weight1311.53 g/mol
Exact Mass1305.78
IUPAC Namedicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)
SMILESO=C(O)c1cc(Cl)cc(Cl)c1O.O=C(O)c1cc(Cl)cc(Cl)c1O.O=C([O-])c1cc(Cl)cc(Cl)c1[O-].O=C([O-])c1cc(Cl)cc(Cl)c1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H4Cl2O3.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-3-1-4(7(11)12)6(10)5(9)2-3;;/h2*1-8H;4*1-2,10H,(H,11,12);;/q;;;;;;2*+2/p-4
InChIKeyKRKGXCWWERWFSU-UHFFFAOYSA-J
XLogP11.22
TPSA293.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.53
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dichloro-2-oxidobenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II) monohydrate
CID 139071255
mu-Aqua-bis(mu-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)manganese(II)]
CID 139072096
Di-mu~2~-acetato-1:2kappa^3^O,O':O;2:3kappa^3^O:O,O'-tetrakis(mu~2~-2-hydroxybenzoato)-1:2kappa^4^O:O';2:3kappa^4^O:O'-bis(1,10-phenanthroline)-1kappa^2^N,N';3kappa^2^N,N'-trizinc(II)
CID 139073590
Bis(5-chlorosalicylato-kappaO)bis(1,10-phenanthroline-kappa^2^N,N')cadmium(II)
CID 139074941
Bis(mu-2-hydroxybenozato)-kappa^3^O,O':O';kappa^3^O:O,O'-bis[(2-hydroxybenozato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')cadmium(II)]
CID 139075599
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(2-hydroxybenzoato-kappaO)copper(II)
CID 139075647
Bis(mu-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
CID 139078591
Tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)
CID 139157212
Aqua(2,4-dihydroxybenzoato-kappaO^1^)bis(1,10-phenanthroline-kappa^2^N,N')nickel(II) 2,4-dihydroxybenzoate monohydrate
CID 168309033
Aquabis(5-chlorosalicylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')zinc(II)
CID 168309297
Diaqua(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)bis(2,6-dihydroxybenzoato-kappaO^1^)bis(1,10-phenanthroline-kappa^2^N, N')lanthanum(III)-1,10-phenanthroline (1/1)
CID 168309954
Aquabis(4-chloro-2-hydroxybenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')zinc(II)
CID 168310054

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)?
The IUPAC name of dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline) (CID 139061303) is dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline).
What is the SMILES notation for dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)?
The canonical SMILES for dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline) is O=C(O)c1cc(Cl)cc(Cl)c1O.O=C(O)c1cc(Cl)cc(Cl)c1O.O=C([O-])c1cc(Cl)cc(Cl)c1[O-].O=C([O-])c1cc(Cl)cc(Cl)c1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)?
The InChIKey is KRKGXCWWERWFSU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C7H4Cl2O3.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-3-1-4(7(11)12)6(10)5(9)2-3;;/h2*1-8H;4*1-2,10H,(H,11,12);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline)?
dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline) has a molecular weight of 1311.53 g/mol, XLogP of 11.22, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(3,5-dichloro-2-hydroxybenzoic acid);bis(3,5-dichloro-2-oxidobenzoate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139061303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).