copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline

C27H20CuN4O3 — CID 139177741

IUPACcopper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline
SMILESCOc1ccc(/C=N/N=C(\[O-])c2ccccc2)c([O-])c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H14N2O3.C12H8N2.Cu/c1-20-13-8-7-12(14(18)9-13)10-16-17-15(19)11-5-3-2-4-6-11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h2-10,18H,1H3,(H,17,19);1-8H;/q;;+2/p-2/b16-10+;;
InChIKeyOXPNKKSTGGNWEW-CNSDMJOKSA-L
MW512.03 g/mol
LogP3.69
Rot. Bonds4

About copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline

copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline (PubChem CID 139177741) has the molecular formula C27H20CuN4O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline.

Molecular Properties

Compound Namecopper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline
PubChem CID139177741
Molecular FormulaC27H20CuN4O3
Molecular Weight512.03 g/mol
Exact Mass511.08
IUPAC Namecopper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline
SMILESCOc1ccc(/C=N/N=C(\[O-])c2ccccc2)c([O-])c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H14N2O3.C12H8N2.Cu/c1-20-13-8-7-12(14(18)9-13)10-16-17-15(19)11-5-3-2-4-6-11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h2-10,18H,1H3,(H,17,19);1-8H;/q;;+2/p-2/b16-10+;;
InChIKeyOXPNKKSTGGNWEW-CNSDMJOKSA-L
XLogP3.69
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline?
The IUPAC name of copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline (CID 139177741) is copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline.
What is the SMILES notation for copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline?
The canonical SMILES for copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline is COc1ccc(/C=N/N=C(\[O-])c2ccccc2)c([O-])c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline?
The InChIKey is OXPNKKSTGGNWEW-CNSDMJOKSA-L. The full InChI is InChI=1S/C15H14N2O3.C12H8N2.Cu/c1-20-13-8-7-12(14(18)9-13)10-16-17-15(19)11-5-3-2-4-6-11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h2-10,18H,1H3,(H,17,19);1-8H;/q;;+2/p-2/b16-10+;;.
What are the key properties of copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline?
copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline has a molecular weight of 512.03 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(NE,Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline is sourced from PubChem (CID 139177741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).