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

C38H39CuN8O8- — CID 54716163

IUPACbis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate
SMILESCc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1.Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C16H16N4O.C6H7O6.Cu/c2*1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-7H,8,17H2,1-2H3,(H,20,21);2,5,8-10H,1H2;/q;;-1;
InChIKeyZPAAMUDWFSGLTF-UHFFFAOYSA-N
MW799.32 g/mol
LogP2.55
Rot. Bonds6

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

bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate (PubChem CID 54716163) has the molecular formula C38H39CuN8O8- and a molecular weight of 799.32 g/mol. Its IUPAC name is bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate.

Molecular Properties

Compound Namebis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate
PubChem CID54716163
Molecular FormulaC38H39CuN8O8-
Molecular Weight799.32 g/mol
Exact Mass798.22
IUPAC Namebis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate
SMILESCc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1.Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu]
InChIInChI=1S/2C16H16N4O.C6H7O6.Cu/c2*1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-7H,8,17H2,1-2H3,(H,20,21);2,5,8-10H,1H2;/q;;-1;
InChIKeyZPAAMUDWFSGLTF-UHFFFAOYSA-N
XLogP2.55
TPSA271.85 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 52.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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 bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate?
The IUPAC name of bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate (CID 54716163) is bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate.
What is the SMILES notation for bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate?
The canonical SMILES for bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate is Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1.Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1.O=C1OC(C(O)C[O-])C(O)=C1O.[Cu].
What is the InChIKey of bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate?
The InChIKey is ZPAAMUDWFSGLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N4O.C6H7O6.Cu/c2*1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9;7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*3-7H,8,17H2,1-2H3,(H,20,21);2,5,8-10H,1H2;/q;;-1;.
What are the key properties of bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate?
bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate has a molecular weight of 799.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide);copper;2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate is sourced from PubChem (CID 54716163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).