dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate

C60H54Br2Cu2N6O11 — CID 139171772

IUPACdicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate
SMILESCO.CO.COc1cc(Br)cc(C=N[C@@H](Cc2ccccc2)C(=O)[O-])c1[O-].COc1cc(Br)cc(C=N[C@@H](Cc2ccccc2)C(=O)[O-])c1[O-].O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C17H16BrNO4.2C12H8N2.2CH4O.2Cu.H2O/c2*1-23-15-9-13(18)8-12(16(15)20)10-19-14(17(21)22)7-11-5-3-2-4-6-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2;;;/h2*2-6,8-10,14,20H,7H2,1H3,(H,21,22);2*1-8H;2*2H,1H3;;;1H2/q;;;;;;2*+2;/p-4/t2*14-;;;;;;;/m00......./s1
InChIKeyUNSAEJUGAXLRDE-HBAHHAERSA-J
MW1322.02 g/mol
LogP6.58
Rot. Bonds12

About dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate

dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate (PubChem CID 139171772) has the molecular formula C60H54Br2Cu2N6O11 and a molecular weight of 1322.02 g/mol. Its IUPAC name is dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namedicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate
PubChem CID139171772
Molecular FormulaC60H54Br2Cu2N6O11
Molecular Weight1322.02 g/mol
Exact Mass1318.08
IUPAC Namedicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate
SMILESCO.CO.COc1cc(Br)cc(C=N[C@@H](Cc2ccccc2)C(=O)[O-])c1[O-].COc1cc(Br)cc(C=N[C@@H](Cc2ccccc2)C(=O)[O-])c1[O-].O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C17H16BrNO4.2C12H8N2.2CH4O.2Cu.H2O/c2*1-23-15-9-13(18)8-12(16(15)20)10-19-14(17(21)22)7-11-5-3-2-4-6-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2;;;/h2*2-6,8-10,14,20H,7H2,1H3,(H,21,22);2*1-8H;2*2H,1H3;;;1H2/q;;;;;;2*+2;/p-4/t2*14-;;;;;;;/m00......./s1
InChIKeyUNSAEJUGAXLRDE-HBAHHAERSA-J
XLogP6.58
TPSA293.08 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.02
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate?
The IUPAC name of dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate (CID 139171772) is dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate?
The canonical SMILES for dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate is CO.CO.COc1cc(Br)cc(C=N[C@@H](Cc2ccccc2)C(=O)[O-])c1[O-].COc1cc(Br)cc(C=N[C@@H](Cc2ccccc2)C(=O)[O-])c1[O-].O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate?
The InChIKey is UNSAEJUGAXLRDE-HBAHHAERSA-J. The full InChI is InChI=1S/2C17H16BrNO4.2C12H8N2.2CH4O.2Cu.H2O/c2*1-23-15-9-13(18)8-12(16(15)20)10-19-14(17(21)22)7-11-5-3-2-4-6-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2;;;/h2*2-6,8-10,14,20H,7H2,1H3,(H,21,22);2*1-8H;2*2H,1H3;;;1H2/q;;;;;;2*+2;/p-4/t2*14-;;;;;;;/m00......./s1.
What are the key properties of dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate?
dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate has a molecular weight of 1322.02 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139171772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).