copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)

C42H47CuN4O6- — CID 54716162

IUPACcopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)
SMILESCc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C.Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C18H20N2.C6H7O6.Cu/c2*1-9-11(3)15-7-8-16-12(4)10(2)14(6)20-18(16)17(15)19-13(9)5;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*7-8H,1-6H3;2,5,8-10H,1H2;/q;;-1;
InChIKeyCEYQSZVJXOXPRF-UHFFFAOYSA-N
MW767.41 g/mol
LogP7.23
Rot. Bonds2

About copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)

copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline) (PubChem CID 54716162) has the molecular formula C42H47CuN4O6- and a molecular weight of 767.41 g/mol. Its IUPAC name is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline).

Molecular Properties

Compound Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)
PubChem CID54716162
Molecular FormulaC42H47CuN4O6-
Molecular Weight767.41 g/mol
Exact Mass766.28
IUPAC Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)
SMILESCc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C.Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C18H20N2.C6H7O6.Cu/c2*1-9-11(3)15-7-8-16-12(4)10(2)14(6)20-18(16)17(15)19-13(9)5;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*7-8H,1-6H3;2,5,8-10H,1H2;/q;;-1;
InChIKeyCEYQSZVJXOXPRF-UHFFFAOYSA-N
XLogP7.23
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.41
LogP ≤ 57.23
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(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)?
The IUPAC name of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline) (CID 54716162) is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline).
What is the SMILES notation for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)?
The canonical SMILES for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline) is Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C.Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C.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(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)?
The InChIKey is CEYQSZVJXOXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2.C6H7O6.Cu/c2*1-9-11(3)15-7-8-16-12(4)10(2)14(6)20-18(16)17(15)19-13(9)5;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*7-8H,1-6H3;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(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline)?
copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline) has a molecular weight of 767.41 g/mol, XLogP of 7.23, 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(2,3,4,7,8,9-hexamethyl-1,10-phenanthroline) is sourced from PubChem (CID 54716162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).