dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate

C56H56Cu2N4O18 — CID 139204651

IUPACdicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate
SMILESCOc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].O.O.O.O.O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O3.2Cu.6H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-11-8-4-6(5-9)2-3-7(8)10;;;;;;;;/h2*1-8H;4*2-5,10H,1H3;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4
InChIKeyYVHPNVMUPKNCRF-UHFFFAOYSA-J
MW1200.17 g/mol
LogP2.94
Rot. Bonds8

About dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate

dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate (PubChem CID 139204651) has the molecular formula C56H56Cu2N4O18 and a molecular weight of 1200.17 g/mol. Its IUPAC name is dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate.

Molecular Properties

Compound Namedicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate
PubChem CID139204651
Molecular FormulaC56H56Cu2N4O18
Molecular Weight1200.17 g/mol
Exact Mass1198.22
IUPAC Namedicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate
SMILESCOc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].O.O.O.O.O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O3.2Cu.6H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-11-8-4-6(5-9)2-3-7(8)10;;;;;;;;/h2*1-8H;4*2-5,10H,1H3;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4
InChIKeyYVHPNVMUPKNCRF-UHFFFAOYSA-J
XLogP2.94
TPSA438.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)
CID 139160325
dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)
CID 139205035
tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);neodymium(3+);1,10-phenanthroline
CID 168340690
(2-Formyl-6-methoxyphenolato-kappa^2^O^1^,O^2^)(perchlorato-kappaO)(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139074559
Di-mu-oxido-bis[(4-formyl-2-methoxyphenolato-kappaO^1^)oxido(1,10-phenanthroline-kappa^2^N,N')vanadium(V)]
CID 139077252
p-Methoxybenzoate phenanthroline terbium
CID 139077371
Bis(3,4-dimethoxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078097
Tetrakis(mu~2~-3,4-dimethoxyphenylacetato)-kappa^3^O,O':O'; kappa^3^O:O:O';kappa^2^O:O'; kappa^2^O:O'-bis[(3,4-dimethoxyphenylacetato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N)thulium(III)]
CID 139078126
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)dysprosium(III)]
CID 139078495
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^4^O:O'; kappa^3^O,O':O;kappa^3^O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O,O'](1,10-phenanthroline-kappa^2^N,N')samarium(III)}
CID 139079627
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
CID 139079875
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^;kappa^4^O^1^:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O^1^,O^1'^](1,10-phenanthroline-kappa^2^N,N')erbium(III)}
CID 139079890

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate?
The IUPAC name of dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate (CID 139204651) is dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate.
What is the SMILES notation for dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate?
The canonical SMILES for dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate is COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].COc1cc(C=O)ccc1[O-].O.O.O.O.O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate?
The InChIKey is YVHPNVMUPKNCRF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C8H8O3.2Cu.6H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-11-8-4-6(5-9)2-3-7(8)10;;;;;;;;/h2*1-8H;4*2-5,10H,1H3;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4.
What are the key properties of dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate?
dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate has a molecular weight of 1200.17 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate is sourced from PubChem (CID 139204651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).