dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one

C35H30Cu2N10O5 — CID 139145313

IUPACdicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one
SMILESCC(C)=O.[Cu+2].[Cu+2].[O-]/C(=N\N=C\c1ccccc1[O-])c1cccnc1-c1ncccc1/C([O-])=N/N=C/c1ccccc1[O-].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C26H20N6O4.2C3H4N2.C3H6O.2Cu/c33-21-11-3-1-7-17(21)15-29-31-25(35)19-9-5-13-27-23(19)24-20(10-6-14-28-24)26(36)32-30-16-18-8-2-4-12-22(18)34;2*1-2-5-3-4-1;1-3(2)4;;/h1-16,33-34H,(H,31,35)(H,32,36);2*1-3H,(H,4,5);1-2H3;;/q;;;;2*+2/p-4/b29-15+,30-16+;;;;;
InChIKeyGVWGCADCCAMUSD-TVWHMVMISA-J
MW797.78 g/mol
LogP1.98
Rot. Bonds7

About dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one

dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one (PubChem CID 139145313) has the molecular formula C35H30Cu2N10O5 and a molecular weight of 797.78 g/mol. Its IUPAC name is dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one.

Molecular Properties

Compound Namedicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one
PubChem CID139145313
Molecular FormulaC35H30Cu2N10O5
Molecular Weight797.78 g/mol
Exact Mass796.10
IUPAC Namedicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one
SMILESCC(C)=O.[Cu+2].[Cu+2].[O-]/C(=N\N=C\c1ccccc1[O-])c1cccnc1-c1ncccc1/C([O-])=N/N=C/c1ccccc1[O-].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C26H20N6O4.2C3H4N2.C3H6O.2Cu/c33-21-11-3-1-7-17(21)15-29-31-25(35)19-9-5-13-27-23(19)24-20(10-6-14-28-24)26(36)32-30-16-18-8-2-4-12-22(18)34;2*1-2-5-3-4-1;1-3(2)4;;/h1-16,33-34H,(H,31,35)(H,32,36);2*1-3H,(H,4,5);1-2H3;;/q;;;;2*+2/p-4/b29-15+,30-16+;;;;;
InChIKeyGVWGCADCCAMUSD-TVWHMVMISA-J
XLogP1.98
TPSA241.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one with MolForge

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Related Compounds

bis(acetonitrile);2-(1H-imidazol-2-yl)phenolate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);chloride
CID 139140065
Co(dapb)(im)2
CID 139142544
2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate
CID 139167577
4-[4-[1-[4-hydroxy-3-(1H-imidazol-5-yl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-(1H-imidazol-5-yl)phenol
CID 136099991

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one?
The IUPAC name of dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one (CID 139145313) is dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one.
What is the SMILES notation for dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one?
The canonical SMILES for dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one is CC(C)=O.[Cu+2].[Cu+2].[O-]/C(=N\N=C\c1ccccc1[O-])c1cccnc1-c1ncccc1/C([O-])=N/N=C/c1ccccc1[O-].c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one?
The InChIKey is GVWGCADCCAMUSD-TVWHMVMISA-J. The full InChI is InChI=1S/C26H20N6O4.2C3H4N2.C3H6O.2Cu/c33-21-11-3-1-7-17(21)15-29-31-25(35)19-9-5-13-27-23(19)24-20(10-6-14-28-24)26(36)32-30-16-18-8-2-4-12-22(18)34;2*1-2-5-3-4-1;1-3(2)4;;/h1-16,33-34H,(H,31,35)(H,32,36);2*1-3H,(H,4,5);1-2H3;;/q;;;;2*+2/p-4/b29-15+,30-16+;;;;;.
What are the key properties of dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one?
dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one has a molecular weight of 797.78 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one is sourced from PubChem (CID 139145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).