dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate

C64H44N4O14Zn2 — CID 139086927

IUPACdizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])cc3)c2)cc1.O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])cc3)c2)cc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C20H14O6.2C12H8N2.2H2O.2Zn/c2*21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-12H,(H,21,22)(H,23,24);2*1-8H;2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyZLEUSINOLWAFSR-UHFFFAOYSA-J
MW1223.85 g/mol
LogP7.91
Rot. Bonds12

About dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate

dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139086927) has the molecular formula C64H44N4O14Zn2 and a molecular weight of 1223.85 g/mol. Its IUPAC name is dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namedizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate
PubChem CID139086927
Molecular FormulaC64H44N4O14Zn2
Molecular Weight1223.85 g/mol
Exact Mass1220.14
IUPAC Namedizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])cc3)c2)cc1.O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])cc3)c2)cc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C20H14O6.2C12H8N2.2H2O.2Zn/c2*21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-12H,(H,21,22)(H,23,24);2*1-8H;2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyZLEUSINOLWAFSR-UHFFFAOYSA-J
XLogP7.91
TPSA312.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.85
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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(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
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
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
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
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
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 dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate (CID 139086927) is dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate is O.O.O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])cc3)c2)cc1.O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])cc3)c2)cc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is ZLEUSINOLWAFSR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H14O6.2C12H8N2.2H2O.2Zn/c2*21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-12H,(H,21,22)(H,23,24);2*1-8H;2*1H2;;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate?
dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 1223.85 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(4-[3-(4-carboxylatophenoxy)phenoxy]benzoate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139086927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).