cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate

C40H40CdN4O11 — CID 139080489

IUPACcadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate
SMILESO.O.O.O.O.O=C([O-])Cc1ccc(O)cc1.O=C([O-])Cc1ccc(O)cc1.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C8H8O3.Cd.5H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-7-3-1-6(2-4-7)5-8(10)11;;;;;;/h2*1-8H;2*1-4,9H,5H2,(H,10,11);;5*1H2/q;;;;+2;;;;;/p-2
InChIKeyLVQJANBKSCJJCF-UHFFFAOYSA-L
MW865.19 g/mol
LogP0.81
Rot. Bonds4

About cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate

cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate (PubChem CID 139080489) has the molecular formula C40H40CdN4O11 and a molecular weight of 865.19 g/mol. Its IUPAC name is cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate.

Molecular Properties

Compound Namecadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate
PubChem CID139080489
Molecular FormulaC40H40CdN4O11
Molecular Weight865.19 g/mol
Exact Mass866.17
IUPAC Namecadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate
SMILESO.O.O.O.O.O=C([O-])Cc1ccc(O)cc1.O=C([O-])Cc1ccc(O)cc1.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C8H8O3.Cd.5H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-7-3-1-6(2-4-7)5-8(10)11;;;;;;/h2*1-8H;2*1-4,9H,5H2,(H,10,11);;5*1H2/q;;;;+2;;;;;/p-2
InChIKeyLVQJANBKSCJJCF-UHFFFAOYSA-L
XLogP0.81
TPSA329.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500865.19
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
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
Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(4-hydroxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139067421
Bis(4-carboxybenzenesulfonato)bis(1,10-phenanthroline)manganese(II)
CID 139067649
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate?
The IUPAC name of cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate (CID 139080489) is cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate.
What is the SMILES notation for cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate?
The canonical SMILES for cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate is O.O.O.O.O.O=C([O-])Cc1ccc(O)cc1.O=C([O-])Cc1ccc(O)cc1.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate?
The InChIKey is LVQJANBKSCJJCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C8H8O3.Cd.5H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-7-3-1-6(2-4-7)5-8(10)11;;;;;;/h2*1-8H;2*1-4,9H,5H2,(H,10,11);;5*1H2/q;;;;+2;;;;;/p-2.
What are the key properties of cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate?
cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate has a molecular weight of 865.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-(4-hydroxyphenyl)acetate);bis(1,10-phenanthroline);pentahydrate is sourced from PubChem (CID 139080489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).