cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate

C38H30CdN4O10 — CID 139074915

IUPACcadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C(O)c1cc(O)ccc1[O-].O=C([O-])c1cc(O)ccc1O.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O4.Cd.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-6(9)5(3-4)7(10)11;;;/h2*1-8H;2*1-3,8-9H,(H,10,11);;2*1H2/q;;;;+2;;/p-2
InChIKeyQKKBLLXYDYRLDV-UHFFFAOYSA-L
MW815.09 g/mol
LogP3.54
Rot. Bonds2

About cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate

cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate (PubChem CID 139074915) has the molecular formula C38H30CdN4O10 and a molecular weight of 815.09 g/mol. Its IUPAC name is cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namecadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate
PubChem CID139074915
Molecular FormulaC38H30CdN4O10
Molecular Weight815.09 g/mol
Exact Mass816.10
IUPAC Namecadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C(O)c1cc(O)ccc1[O-].O=C([O-])c1cc(O)ccc1O.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O4.Cd.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-6(9)5(3-4)7(10)11;;;/h2*1-8H;2*1-3,8-9H,(H,10,11);;2*1H2/q;;;;+2;;/p-2
InChIKeyQKKBLLXYDYRLDV-UHFFFAOYSA-L
XLogP3.54
TPSA275.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.09
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
lithium 2,5-dihydroxybenzoate
CID 55251260
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
bis(2,6-dihydroxybenzoate);dysprosium(3+);bis(1,10-phenanthroline);nitrate
CID 139080132
lead(2+);1,10-phenanthroline;benzoate;nitrate;hydrate
CID 139083398
tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
CID 139197745
4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid
CID 118448774
tricopper;bis(2-oxidobenzoate);bis(quinolin-8-olate)
CID 69050117
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate?
The IUPAC name of cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate (CID 139074915) is cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate is O.O.O=C(O)c1cc(O)ccc1[O-].O=C([O-])c1cc(O)ccc1O.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate?
The InChIKey is QKKBLLXYDYRLDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C7H6O4.Cd.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-6(9)5(3-4)7(10)11;;;/h2*1-8H;2*1-3,8-9H,(H,10,11);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate?
cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate has a molecular weight of 815.09 g/mol, XLogP of 3.54, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);2-carboxy-4-hydroxyphenolate;2,5-dihydroxybenzoate;bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139074915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).