copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)

C34H33CuN6O6- — CID 54716161

IUPACcopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)
SMILESCc1ccc2cc(N)c3ccc(C)nc3c2n1.Cc1ccc2cc(N)c3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C14H13N3.C6H7O6.Cu/c2*1-8-3-5-10-7-12(15)11-6-4-9(2)17-14(11)13(10)16-8;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-7H,15H2,1-2H3;2,5,8-10H,1H2;/q;;-1;
InChIKeyXXDPPYFXNMUVDC-UHFFFAOYSA-N
MW685.22 g/mol
LogP3.92
Rot. Bonds2

About copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)

copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine) (PubChem CID 54716161) has the molecular formula C34H33CuN6O6- and a molecular weight of 685.22 g/mol. Its IUPAC name is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine).

Molecular Properties

Compound Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)
PubChem CID54716161
Molecular FormulaC34H33CuN6O6-
Molecular Weight685.22 g/mol
Exact Mass684.18
IUPAC Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)
SMILESCc1ccc2cc(N)c3ccc(C)nc3c2n1.Cc1ccc2cc(N)c3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C14H13N3.C6H7O6.Cu/c2*1-8-3-5-10-7-12(15)11-6-4-9(2)17-14(11)13(10)16-8;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-7H,15H2,1-2H3;2,5,8-10H,1H2;/q;;-1;
InChIKeyXXDPPYFXNMUVDC-UHFFFAOYSA-N
XLogP3.92
TPSA213.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.22
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)?
The IUPAC name of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine) (CID 54716161) is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine).
What is the SMILES notation for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)?
The canonical SMILES for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine) is Cc1ccc2cc(N)c3ccc(C)nc3c2n1.Cc1ccc2cc(N)c3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu].
What is the InChIKey of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)?
The InChIKey is XXDPPYFXNMUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N3.C6H7O6.Cu/c2*1-8-3-5-10-7-12(15)11-6-4-9(2)17-14(11)13(10)16-8;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-7H,15H2,1-2H3;2,5,8-10H,1H2;/q;;-1;.
What are the key properties of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine)?
copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine) has a molecular weight of 685.22 g/mol, XLogP of 3.92, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthrolin-5-amine) is sourced from PubChem (CID 54716161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).