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

C46H39CuN4O6- — CID 54716158

IUPACcopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline)
SMILESCc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C20H16N2.C6H7O6.Cu/c2*1-13-8-9-16-10-11-17-18(15-6-4-3-5-7-15)12-14(2)22-20(17)19(16)21-13;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-12H,1-2H3;2,5,8-10H,1H2;/q;;-1;
InChIKeySGUJGQDJCDLKPQ-UHFFFAOYSA-N
MW807.39 g/mol
LogP8.09
Rot. Bonds4

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

copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline) (PubChem CID 54716158) has the molecular formula C46H39CuN4O6- and a molecular weight of 807.39 g/mol. Its IUPAC name is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline).

Molecular Properties

Compound Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline)
PubChem CID54716158
Molecular FormulaC46H39CuN4O6-
Molecular Weight807.39 g/mol
Exact Mass806.22
IUPAC Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline)
SMILESCc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C20H16N2.C6H7O6.Cu/c2*1-13-8-9-16-10-11-17-18(15-6-4-3-5-7-15)12-14(2)22-20(17)19(16)21-13;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-12H,1-2H3;2,5,8-10H,1H2;/q;;-1;
InChIKeySGUJGQDJCDLKPQ-UHFFFAOYSA-N
XLogP8.09
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.39
LogP ≤ 58.09
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-4-phenyl-1,10-phenanthroline)?
The IUPAC name of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline) (CID 54716158) is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-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-4-phenyl-1,10-phenanthroline)?
The canonical SMILES for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline) is Cc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2ccc3c(-c4ccccc4)cc(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-4-phenyl-1,10-phenanthroline)?
The InChIKey is SGUJGQDJCDLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16N2.C6H7O6.Cu/c2*1-13-8-9-16-10-11-17-18(15-6-4-3-5-7-15)12-14(2)22-20(17)19(16)21-13;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-12H,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-4-phenyl-1,10-phenanthroline)?
copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,9-dimethyl-4-phenyl-1,10-phenanthroline) has a molecular weight of 807.39 g/mol, XLogP of 8.09, 4 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-4-phenyl-1,10-phenanthroline) is sourced from PubChem (CID 54716158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).