dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate

C48H48Cu2N8O22 — CID 139199413

IUPACdicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc[n+]([O-])c1-c1c(C(=O)[O-])ccc[n+]1[O-].O=C([O-])c1ccc[n+]([O-])c1-c1c(C(=O)[O-])ccc[n+]1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2O6.2C12H8N2.2Cu.10H2O/c2*15-11(16)7-3-1-5-13(19)9(7)10-8(12(17)18)4-2-6-14(10)20;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;;;;;/h2*1-6H,(H,15,16)(H,17,18);2*1-8H;;;10*1H2/q;;;;2*+2;;;;;;;;;;/p-4
InChIKeyMBCCWCZOSCPWGV-UHFFFAOYSA-J
MW1216.04 g/mol
LogP-7.99
Rot. Bonds6

About dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate

dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate (PubChem CID 139199413) has the molecular formula C48H48Cu2N8O22 and a molecular weight of 1216.04 g/mol. Its IUPAC name is dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate.

Molecular Properties

Compound Namedicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate
PubChem CID139199413
Molecular FormulaC48H48Cu2N8O22
Molecular Weight1216.04 g/mol
Exact Mass1214.15
IUPAC Namedicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc[n+]([O-])c1-c1c(C(=O)[O-])ccc[n+]1[O-].O=C([O-])c1ccc[n+]([O-])c1-c1c(C(=O)[O-])ccc[n+]1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2O6.2C12H8N2.2Cu.10H2O/c2*15-11(16)7-3-1-5-13(19)9(7)10-8(12(17)18)4-2-6-14(10)20;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;;;;;/h2*1-6H,(H,15,16)(H,17,18);2*1-8H;;;10*1H2/q;;;;2*+2;;;;;;;;;;/p-4
InChIKeyMBCCWCZOSCPWGV-UHFFFAOYSA-J
XLogP-7.99
TPSA634.84 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.04
LogP ≤ 5-7.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
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
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
mu-Oxalato-kappa^2^O^1^,O^2^:kappa^2^O^1'^,O^2'^-bis[(3,5-dicarboxybenzoato-kappa^2^O^1^,O^1'^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139071821
Tetrakis(mu-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-phenanthroline)gadolinium(III)]
CID 139074447
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II) dihydrate
CID 139074676
mu-Aqua-bis(mu-4-methylbenzoato-kappa^2^O:O')bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')iron(II)]
CID 139074740
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')zinc(II) dihydrate
CID 139074882
mu-aqua-kappa^2^O:O-di-mu-4-methylbenzoatokappa^4^O:O'-bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')nickel(II)]
CID 139074951

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate?
The IUPAC name of dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate (CID 139199413) is dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate.
What is the SMILES notation for dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate?
The canonical SMILES for dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate is O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc[n+]([O-])c1-c1c(C(=O)[O-])ccc[n+]1[O-].O=C([O-])c1ccc[n+]([O-])c1-c1c(C(=O)[O-])ccc[n+]1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate?
The InChIKey is MBCCWCZOSCPWGV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2O6.2C12H8N2.2Cu.10H2O/c2*15-11(16)7-3-1-5-13(19)9(7)10-8(12(17)18)4-2-6-14(10)20;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;;;;;/h2*1-6H,(H,15,16)(H,17,18);2*1-8H;;;10*1H2/q;;;;2*+2;;;;;;;;;;/p-4.
What are the key properties of dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate?
dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate has a molecular weight of 1216.04 g/mol, XLogP of -7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate is sourced from PubChem (CID 139199413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).