dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate

C48H44Cu2N6O15 — CID 139202979

IUPACdicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate
SMILESO.O.O.O=C(c1ccccc1)c1ccccn1.O=C(c1ccccc1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[O-][C@@](O)(c1ccccc1)c1ccccn1.[O-][C@@](O)(c1ccccc1)c1ccccn1
InChIInChI=1S/2C12H10NO2.2C12H9NO.2Cu.2NO3.3H2O/c2*14-12(15,10-6-2-1-3-7-10)11-8-4-5-9-13-11;2*14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;;;2*2-1(3)4;;;/h2*1-9,14H;2*1-9H;;;;;3*1H2/q2*-1;;;2*+2;2*-1;;;/t2*12-;;;;;;;;;/m00........./s1
InChIKeyQSTPLQQZCONSIH-XRVKEOADSA-N
MW1072.00 g/mol
LogP2.94
Rot. Bonds8

About dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate

dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate (PubChem CID 139202979) has the molecular formula C48H44Cu2N6O15 and a molecular weight of 1072.00 g/mol. Its IUPAC name is dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate.

Molecular Properties

Compound Namedicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate
PubChem CID139202979
Molecular FormulaC48H44Cu2N6O15
Molecular Weight1072.00 g/mol
Exact Mass1070.15
IUPAC Namedicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate
SMILESO.O.O.O=C(c1ccccc1)c1ccccn1.O=C(c1ccccc1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[O-][C@@](O)(c1ccccc1)c1ccccn1.[O-][C@@](O)(c1ccccc1)c1ccccn1
InChIInChI=1S/2C12H10NO2.2C12H9NO.2Cu.2NO3.3H2O/c2*14-12(15,10-6-2-1-3-7-10)11-8-4-5-9-13-11;2*14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;;;2*2-1(3)4;;;/h2*1-9,14H;2*1-9H;;;;;3*1H2/q2*-1;;;2*+2;2*-1;;;/t2*12-;;;;;;;;;/m00........./s1
InChIKeyQSTPLQQZCONSIH-XRVKEOADSA-N
XLogP2.94
TPSA399.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.00
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate with MolForge

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

Launch Full Analysis

Related Compounds

bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
CID 139076627
copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate
CID 139144534
bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate
CID 139079602
(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
CID 139167628
copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate
CID 139065937
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754
(6-tert-butyl-3-pyridinyl)-pyridin-2-ylmethanone
CID 59744024
[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118830643
(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
CID 118836157
3-(pyridine-2-carbonyl)benzenesulfonyl fluoride
CID 165460462
CID 173156131
CID 173156131
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920

Frequently Asked Questions

What is the IUPAC name of dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate?
The IUPAC name of dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate (CID 139202979) is dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate.
What is the SMILES notation for dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate?
The canonical SMILES for dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate is O.O.O.O=C(c1ccccc1)c1ccccn1.O=C(c1ccccc1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[O-][C@@](O)(c1ccccc1)c1ccccn1.[O-][C@@](O)(c1ccccc1)c1ccccn1.
What is the InChIKey of dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate?
The InChIKey is QSTPLQQZCONSIH-XRVKEOADSA-N. The full InChI is InChI=1S/2C12H10NO2.2C12H9NO.2Cu.2NO3.3H2O/c2*14-12(15,10-6-2-1-3-7-10)11-8-4-5-9-13-11;2*14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;;;2*2-1(3)4;;;/h2*1-9,14H;2*1-9H;;;;;3*1H2/q2*-1;;;2*+2;2*-1;;;/t2*12-;;;;;;;;;/m00........./s1.
What are the key properties of dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate?
dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate has a molecular weight of 1072.00 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate is sourced from PubChem (CID 139202979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).