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

C38H37CuN6O8- — CID 54716160

IUPACcopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)
SMILESCC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12.CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C16H15N3O.C6H7O6.Cu/c2*1-9-4-6-12-8-14(19-11(3)20)13-7-5-10(2)18-16(13)15(12)17-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*4-8H,1-3H3,(H,19,20);2,5,8-10H,1H2;/q;;-1;
InChIKeyLWRBWJROYFIJLU-UHFFFAOYSA-N
MW769.29 g/mol
LogP4.67
Rot. Bonds4

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

copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide) (PubChem CID 54716160) has the molecular formula C38H37CuN6O8- and a molecular weight of 769.29 g/mol. Its IUPAC name is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide).

Molecular Properties

Compound Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)
PubChem CID54716160
Molecular FormulaC38H37CuN6O8-
Molecular Weight769.29 g/mol
Exact Mass768.20
IUPAC Namecopper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)
SMILESCC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12.CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C16H15N3O.C6H7O6.Cu/c2*1-9-4-6-12-8-14(19-11(3)20)13-7-5-10(2)18-16(13)15(12)17-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*4-8H,1-3H3,(H,19,20);2,5,8-10H,1H2;/q;;-1;
InChIKeyLWRBWJROYFIJLU-UHFFFAOYSA-N
XLogP4.67
TPSA219.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.29
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)?
The IUPAC name of copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide) (CID 54716160) is copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide).
What is the SMILES notation for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)?
The canonical SMILES for copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide) is CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12.CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12.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(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)?
The InChIKey is LWRBWJROYFIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N3O.C6H7O6.Cu/c2*1-9-4-6-12-8-14(19-11(3)20)13-7-5-10(2)18-16(13)15(12)17-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*4-8H,1-3H3,(H,19,20);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(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide)?
copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;bis(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide) has a molecular weight of 769.29 g/mol, XLogP of 4.67, 4 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(N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide) is sourced from PubChem (CID 54716160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).