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

C34H31CuN4O6- — CID 54716165

IUPACcopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C14H12N2.C6H7O6.Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-8H,1-2H3;2,5,8-10H,1H2;/q;;-1;
InChIKeyIAZKRVBEACNJLI-UHFFFAOYSA-N
MW655.19 g/mol
LogP4.76
Rot. Bonds2

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

copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline) (PubChem CID 54716165) has the molecular formula C34H31CuN4O6- and a molecular weight of 655.19 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-phenanthroline).

Molecular Properties

Compound Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline)
PubChem CID54716165
Molecular FormulaC34H31CuN4O6-
Molecular Weight655.19 g/mol
Exact Mass654.15
IUPAC Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C14H12N2.C6H7O6.Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-8H,1-2H3;2,5,8-10H,1H2;/q;;-1;
InChIKeyIAZKRVBEACNJLI-UHFFFAOYSA-N
XLogP4.76
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.19
LogP ≤ 54.76
H-Bond Donors ≤ 53
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 copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline)?
The IUPAC name of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline) (CID 54716165) is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline).
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-phenanthroline)?
The canonical SMILES for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline) is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(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-phenanthroline)?
The InChIKey is IAZKRVBEACNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2.C6H7O6.Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-8H,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-phenanthroline)?
copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-1,10-phenanthroline) has a molecular weight of 655.19 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 10 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-phenanthroline) is sourced from PubChem (CID 54716165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).