cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate

C29H29CoN9O3 — CID 139142544

IUPACcobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate
SMILESC/C(=N\N=C(/[O-])c1ccccc1)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2)n1.O.[Co+2].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C23H21N5O2.2C3H4N2.Co.H2O/c1-16(25-27-22(29)18-10-5-3-6-11-18)20-14-9-15-21(24-20)17(2)26-28-23(30)19-12-7-4-8-13-19;2*1-2-5-3-4-1;;/h3-15H,1-2H3,(H,27,29)(H,28,30);2*1-3H,(H,4,5);;1H2/q;;;+2;/p-2/b25-16+,26-17+;;;;
InChIKeyJRYZUDZPKWQEQK-HOPUPYRZSA-L
MW610.54 g/mol
LogP2.14
Rot. Bonds6

About cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate

cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate (PubChem CID 139142544) has the molecular formula C29H29CoN9O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate.

Molecular Properties

Compound Namecobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate
PubChem CID139142544
Molecular FormulaC29H29CoN9O3
Molecular Weight610.54 g/mol
Exact Mass610.17
IUPAC Namecobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate
SMILESC/C(=N\N=C(/[O-])c1ccccc1)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2)n1.O.[Co+2].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C23H21N5O2.2C3H4N2.Co.H2O/c1-16(25-27-22(29)18-10-5-3-6-11-18)20-14-9-15-21(24-20)17(2)26-28-23(30)19-12-7-4-8-13-19;2*1-2-5-3-4-1;;/h3-15H,1-2H3,(H,27,29)(H,28,30);2*1-3H,(H,4,5);;1H2/q;;;+2;/p-2/b25-16+,26-17+;;;;
InChIKeyJRYZUDZPKWQEQK-HOPUPYRZSA-L
XLogP2.14
TPSA197.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate?
The IUPAC name of cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate (CID 139142544) is cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate.
What is the SMILES notation for cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate?
The canonical SMILES for cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate is C/C(=N\N=C(/[O-])c1ccccc1)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2)n1.O.[Co+2].c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate?
The InChIKey is JRYZUDZPKWQEQK-HOPUPYRZSA-L. The full InChI is InChI=1S/C23H21N5O2.2C3H4N2.Co.H2O/c1-16(25-27-22(29)18-10-5-3-6-11-18)20-14-9-15-21(24-20)17(2)26-28-23(30)19-12-7-4-8-13-19;2*1-2-5-3-4-1;;/h3-15H,1-2H3,(H,27,29)(H,28,30);2*1-3H,(H,4,5);;1H2/q;;;+2;/p-2/b25-16+,26-17+;;;;.
What are the key properties of cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate?
cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate has a molecular weight of 610.54 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(1H-imidazole);(NE,Z)-N-[1-[6-[(E)-C-methyl-N-[(Z)-[oxido(phenyl)methylidene]amino]carbonimidoyl]-2-pyridinyl]ethylidene]benzenecarbohydrazonate;hydrate is sourced from PubChem (CID 139142544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).