dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate

C42H34Cu2N6O6 — CID 139084242

IUPACdicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1.[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1
InChIInChI=1S/2C19H15N3O.2C2H4O2.2Cu/c2*23-19(16-11-5-2-6-12-16)22-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;2*1-2(3)4;;/h2*1-14H,(H,22,23);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*21-18+;;;;
InChIKeyUBPRJURPEVSMHB-NRBXXZDHSA-J
MW845.86 g/mol
LogP2.79
Rot. Bonds8

About dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate

dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate (PubChem CID 139084242) has the molecular formula C42H34Cu2N6O6 and a molecular weight of 845.86 g/mol. Its IUPAC name is dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate.

Molecular Properties

Compound Namedicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate
PubChem CID139084242
Molecular FormulaC42H34Cu2N6O6
Molecular Weight845.86 g/mol
Exact Mass844.11
IUPAC Namedicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1.[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1
InChIInChI=1S/2C19H15N3O.2C2H4O2.2Cu/c2*23-19(16-11-5-2-6-12-16)22-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;2*1-2(3)4;;/h2*1-14H,(H,22,23);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*21-18+;;;;
InChIKeyUBPRJURPEVSMHB-NRBXXZDHSA-J
XLogP2.79
TPSA201.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.86
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate?
The IUPAC name of dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate (CID 139084242) is dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate.
What is the SMILES notation for dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate?
The canonical SMILES for dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate is CC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1.[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1.
What is the InChIKey of dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate?
The InChIKey is UBPRJURPEVSMHB-NRBXXZDHSA-J. The full InChI is InChI=1S/2C19H15N3O.2C2H4O2.2Cu/c2*23-19(16-11-5-2-6-12-16)22-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;2*1-2(3)4;;/h2*1-14H,(H,22,23);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*21-18+;;;;.
What are the key properties of dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate?
dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate has a molecular weight of 845.86 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((NE,Z)-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);diacetate is sourced from PubChem (CID 139084242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).