copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline

C27H23CuN3O4 — CID 139072205

IUPACcopper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline
SMILESCO.COc1cccc(C=Nc2ccccc2[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C14H13NO3.C12H8N2.CH4O.Cu/c1-18-13-8-4-5-10(14(13)17)9-15-11-6-2-3-7-12(11)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2;/h2-9,16-17H,1H3;1-8H;2H,1H3;/q;;;+2/p-2
InChIKeyRGLWEIHTHMFCDE-UHFFFAOYSA-L
MW517.04 g/mol
LogP3.98
Rot. Bonds3

About copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline

copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline (PubChem CID 139072205) has the molecular formula C27H23CuN3O4 and a molecular weight of 517.04 g/mol. Its IUPAC name is copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline.

Molecular Properties

Compound Namecopper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline
PubChem CID139072205
Molecular FormulaC27H23CuN3O4
Molecular Weight517.04 g/mol
Exact Mass516.10
IUPAC Namecopper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline
SMILESCO.COc1cccc(C=Nc2ccccc2[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C14H13NO3.C12H8N2.CH4O.Cu/c1-18-13-8-4-5-10(14(13)17)9-15-11-6-2-3-7-12(11)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2;/h2-9,16-17H,1H3;1-8H;2H,1H3;/q;;;+2/p-2
InChIKeyRGLWEIHTHMFCDE-UHFFFAOYSA-L
XLogP3.98
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline?
The IUPAC name of copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline (CID 139072205) is copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline.
What is the SMILES notation for copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline?
The canonical SMILES for copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline is CO.COc1cccc(C=Nc2ccccc2[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline?
The InChIKey is RGLWEIHTHMFCDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H13NO3.C12H8N2.CH4O.Cu/c1-18-13-8-4-5-10(14(13)17)9-15-11-6-2-3-7-12(11)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2;/h2-9,16-17H,1H3;1-8H;2H,1H3;/q;;;+2/p-2.
What are the key properties of copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline?
copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline has a molecular weight of 517.04 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methanol;2-methoxy-6-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline is sourced from PubChem (CID 139072205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).