copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate

C31H25CuN3O7 — CID 139056658

IUPACcopper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate
SMILESO.O.O=Cc1ccccc1[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C7H6O2.Cu.NO3.2H2O/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;8-5-6-3-1-2-4-7(6)9;;2-1(3)4;;/h1-16H;1-5,9H;;;2*1H2/q;;+2;-1;;/p-1
InChIKeyQKTOEVHOFLGNIE-UHFFFAOYSA-M
MW615.10 g/mol
LogP4.80
Rot. Bonds3

About copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate

copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate (PubChem CID 139056658) has the molecular formula C31H25CuN3O7 and a molecular weight of 615.10 g/mol. Its IUPAC name is copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate.

Molecular Properties

Compound Namecopper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate
PubChem CID139056658
Molecular FormulaC31H25CuN3O7
Molecular Weight615.10 g/mol
Exact Mass614.10
IUPAC Namecopper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate
SMILESO.O.O=Cc1ccccc1[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C7H6O2.Cu.NO3.2H2O/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;8-5-6-3-1-2-4-7(6)9;;2-1(3)4;;/h1-16H;1-5,9H;;;2*1H2/q;;+2;-1;;/p-1
InChIKeyQKTOEVHOFLGNIE-UHFFFAOYSA-M
XLogP4.80
TPSA195.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.10
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate?
The IUPAC name of copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate (CID 139056658) is copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate.
What is the SMILES notation for copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate?
The canonical SMILES for copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate is O.O.O=Cc1ccccc1[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate?
The InChIKey is QKTOEVHOFLGNIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16N2.C7H6O2.Cu.NO3.2H2O/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;8-5-6-3-1-2-4-7(6)9;;2-1(3)4;;/h1-16H;1-5,9H;;;2*1H2/q;;+2;-1;;/p-1.
What are the key properties of copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate?
copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate has a molecular weight of 615.10 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4,7-diphenyl-1,10-phenanthroline;2-formylphenolate;nitrate;dihydrate is sourced from PubChem (CID 139056658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).