dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate

C32H42Cu2N4O16 — CID 139067860

IUPACdicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].[OH-].[OH-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H6O4.2Cu.12H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;;;;;;;/h2*1-8H;1-4H,(H,9,10)(H,11,12);;;12*1H2/q;;;2*+2;;;;;;;;;;;;/p-4
InChIKeyRJGRWLCYWLMYHL-UHFFFAOYSA-J
MW865.79 g/mol
LogP-4.63
Rot. Bonds2

About dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate

dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate (PubChem CID 139067860) has the molecular formula C32H42Cu2N4O16 and a molecular weight of 865.79 g/mol. Its IUPAC name is dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate.

Molecular Properties

Compound Namedicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate
PubChem CID139067860
Molecular FormulaC32H42Cu2N4O16
Molecular Weight865.79 g/mol
Exact Mass864.12
IUPAC Namedicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].[OH-].[OH-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H6O4.2Cu.12H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;;;;;;;/h2*1-8H;1-4H,(H,9,10)(H,11,12);;;12*1H2/q;;;2*+2;;;;;;;;;;;;/p-4
InChIKeyRJGRWLCYWLMYHL-UHFFFAOYSA-J
XLogP-4.63
TPSA506.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500865.79
LogP ≤ 5-4.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate?
The IUPAC name of dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate (CID 139067860) is dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate.
What is the SMILES notation for dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate?
The canonical SMILES for dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate is O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].[OH-].[OH-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate?
The InChIKey is RJGRWLCYWLMYHL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.C8H6O4.2Cu.12H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;;;;;;;/h2*1-8H;1-4H,(H,9,10)(H,11,12);;;12*1H2/q;;;2*+2;;;;;;;;;;;;/p-4.
What are the key properties of dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate?
dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate has a molecular weight of 865.79 g/mol, XLogP of -4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1,10-phenanthroline);terephthalate;dihydroxide;decahydrate is sourced from PubChem (CID 139067860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).