dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate

C38H26Cl2Cu2N4O8 — CID 139078591

IUPACdicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])c1ccc(Cl)cc1[O-].O=C([O-])c1ccc(Cl)cc1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H5ClO3.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-8H;2*1-3,9H,(H,10,11);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyCSANDEUQHDWCKS-UHFFFAOYSA-J
MW864.64 g/mol
LogP3.47
Rot. Bonds2

About dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate

dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139078591) has the molecular formula C38H26Cl2Cu2N4O8 and a molecular weight of 864.64 g/mol. Its IUPAC name is dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namedicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate
PubChem CID139078591
Molecular FormulaC38H26Cl2Cu2N4O8
Molecular Weight864.64 g/mol
Exact Mass861.97
IUPAC Namedicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])c1ccc(Cl)cc1[O-].O=C([O-])c1ccc(Cl)cc1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H5ClO3.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-8H;2*1-3,9H,(H,10,11);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyCSANDEUQHDWCKS-UHFFFAOYSA-J
XLogP3.47
TPSA240.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500864.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
bis(mu-3,5-dichloro-2-oxidobenzoato)-kappa^3^O^1^,O^2^:O^2^; kappa^3^O^2^:O^1^,O^2^-bis[(3,5-dichloro-2-hydroxybenzoic acid-kappaO^1^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139061303
Tetrakis(mu-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)dysprosium(III)]
CID 139070496
(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(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')neodymium(III)
CID 139079728
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')dysprosium(III)
CID 139080132
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')gadolinium(III)
CID 139080186

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate (CID 139078591) is dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate is O.O.O=C([O-])c1ccc(Cl)cc1[O-].O=C([O-])c1ccc(Cl)cc1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is CSANDEUQHDWCKS-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C7H5ClO3.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-8H;2*1-3,9H,(H,10,11);;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate?
dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 864.64 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-chloro-2-oxidobenzoate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).