About dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline)
dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) (PubChem CID 139072423) has the molecular formula C44H38Cu2N6O10S2
and a molecular weight of 1002.05 g/mol. Its IUPAC name is dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline).
Molecular Properties
| Compound Name | dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) |
|---|
| PubChem CID | 139072423 |
|---|
| Molecular Formula | C44H38Cu2N6O10S2 |
|---|
| Molecular Weight | 1002.05 g/mol |
|---|
| Exact Mass | 1000.07 |
|---|
| IUPAC Name | dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) |
|---|
| SMILES | COc1cccc(/C=N/CCS(=O)(=O)[O-])c1[O-].COc1cccc(/C=N\CCS(=O)(=O)[O-])c1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12 |
|---|
| InChI | InChI=1S/2C12H8N2.2C10H13NO5S.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-16-9-4-2-3-8(10(9)12)7-11-5-6-17(13,14)15;;/h2*1-8H;2*2-4,7,12H,5-6H2,1H3,(H,13,14,15);;/q;;;;2*+2/p-4/b;;11-7+;11-7-;; |
|---|
| InChIKey | SKCDWNYHTJGHSN-UDLPNVPHSA-J |
|---|
| XLogP | 5.03 |
|---|
| TPSA | 255.26 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 16 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 64 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1002.05 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) 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(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline)?
The IUPAC name of dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) (CID 139072423) is dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline).
What is the SMILES notation for dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline)?
The canonical SMILES for dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) is COc1cccc(/C=N/CCS(=O)(=O)[O-])c1[O-].COc1cccc(/C=N\CCS(=O)(=O)[O-])c1[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline)?
The InChIKey is SKCDWNYHTJGHSN-UDLPNVPHSA-J. The full InChI is InChI=1S/2C12H8N2.2C10H13NO5S.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-16-9-4-2-3-8(10(9)12)7-11-5-6-17(13,14)15;;/h2*1-8H;2*2-4,7,12H,5-6H2,1H3,(H,13,14,15);;/q;;;;2*+2/p-4/b;;11-7+;11-7-;;.
What are the key properties of dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline)?
dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) has a molecular weight of 1002.05 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139072423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).