copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate

C27H20CuN4O6 — CID 139157112

IUPACcopper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate
SMILESO.O=[N+]([O-])[O-].[Cu+2].[O-]c1c(-c2ccccc2)[nH+]c2ccccc2c1[O-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H11NO2.C12H8N2.Cu.NO3.H2O/c17-14-11-8-4-5-9-12(11)16-13(15(14)18)10-6-2-1-3-7-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;2-1(3)4;/h1-9,18H,(H,16,17);1-8H;;;1H2/q;;+2;-1;/p-1
InChIKeyNFNVDHJCLVUQLH-UHFFFAOYSA-M
MW560.03 g/mol
LogP3.18
Rot. Bonds1

About copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate

copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate (PubChem CID 139157112) has the molecular formula C27H20CuN4O6 and a molecular weight of 560.03 g/mol. Its IUPAC name is copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate.

Molecular Properties

Compound Namecopper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate
PubChem CID139157112
Molecular FormulaC27H20CuN4O6
Molecular Weight560.03 g/mol
Exact Mass559.07
IUPAC Namecopper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate
SMILESO.O=[N+]([O-])[O-].[Cu+2].[O-]c1c(-c2ccccc2)[nH+]c2ccccc2c1[O-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H11NO2.C12H8N2.Cu.NO3.H2O/c17-14-11-8-4-5-9-12(11)16-13(15(14)18)10-6-2-1-3-7-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;2-1(3)4;/h1-9,18H,(H,16,17);1-8H;;;1H2/q;;+2;-1;/p-1
InChIKeyNFNVDHJCLVUQLH-UHFFFAOYSA-M
XLogP3.18
TPSA183.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate?
The IUPAC name of copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate (CID 139157112) is copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate.
What is the SMILES notation for copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate?
The canonical SMILES for copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate is O.O=[N+]([O-])[O-].[Cu+2].[O-]c1c(-c2ccccc2)[nH+]c2ccccc2c1[O-].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate?
The InChIKey is NFNVDHJCLVUQLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11NO2.C12H8N2.Cu.NO3.H2O/c17-14-11-8-4-5-9-12(11)16-13(15(14)18)10-6-2-1-3-7-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;2-1(3)4;/h1-9,18H,(H,16,17);1-8H;;;1H2/q;;+2;-1;/p-1.
What are the key properties of copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate?
copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate has a molecular weight of 560.03 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate is sourced from PubChem (CID 139157112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).