(NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)

C35H30Cl2N6NiO2 — CID 139066985

IUPAC(NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)
SMILESC/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C15H12Cl2N2O2.4C5H5N.Ni/c1-9(13-8-12(17)6-7-14(13)20)18-19-15(21)10-2-4-11(16)5-3-10;4*1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);4*1-5H;/q;;;;;+2/p-2/b18-9+;;;;;
InChIKeyBQLFYWIJCVZHLF-ORHDQSNNSA-L
MW696.26 g/mol
LogP6.92
Rot. Bonds3

About (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)

(NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) (PubChem CID 139066985) has the molecular formula C35H30Cl2N6NiO2 and a molecular weight of 696.26 g/mol. Its IUPAC name is (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine).

Molecular Properties

Compound Name(NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)
PubChem CID139066985
Molecular FormulaC35H30Cl2N6NiO2
Molecular Weight696.26 g/mol
Exact Mass694.12
IUPAC Name(NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)
SMILESC/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C15H12Cl2N2O2.4C5H5N.Ni/c1-9(13-8-12(17)6-7-14(13)20)18-19-15(21)10-2-4-11(16)5-3-10;4*1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);4*1-5H;/q;;;;;+2/p-2/b18-9+;;;;;
InChIKeyBQLFYWIJCVZHLF-ORHDQSNNSA-L
XLogP6.92
TPSA122.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.26
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
Bis{2'-[1-(2-hydroxy-5-chlorophenyl)ethylidine]benzohydrazido-kappa^2^O,N^2'^}bis(pyridine-kappaN)zinc(II)
CID 139066978
{2'-[1-(5-Bromo-2-oxidophenyl)ethylidene]benzohydrazidato(2-)}tris(pyridine)nickel(II)] pyridine solvate
CID 139067106
Bis(mu-5-chloro-2-hydroxyacetophenone 4-nitrobenzoylhydrazonato)bis[dipyridinecadmium(II)]
CID 139067478
Bis{(E)-4-chloro-2-[(2-chloro-3-pyridyl)iminomethyl-kappaN]phenolato-kappaO}copper(II)
CID 139076930
Bis{mu-4-chloro-N'-[(E)-1-(5-chloro-2-oxidophenyl)ethylidene]benzohydrazidato}bis[pyridinecopper(II)]
CID 139082440
NioPP2Py3
CID 139170298
Nio2MP2PY
CID 139170301
4-Chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493504
Bis([4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenyl]oxidanium);nickel(2+)
CID 5036125
Bis([4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenyl]oxidanium);nickel(2+)
CID 50919456
2,6-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenol
CID 85675886

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
The IUPAC name of (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) (CID 139066985) is (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine).
What is the SMILES notation for (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
The canonical SMILES for (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) is C/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
The InChIKey is BQLFYWIJCVZHLF-ORHDQSNNSA-L. The full InChI is InChI=1S/C15H12Cl2N2O2.4C5H5N.Ni/c1-9(13-8-12(17)6-7-14(13)20)18-19-15(21)10-2-4-11(16)5-3-10;4*1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);4*1-5H;/q;;;;;+2/p-2/b18-9+;;;;;.
What are the key properties of (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
(NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) has a molecular weight of 696.26 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,1Z)-4-chloro-N-[1-(5-chloro-2-oxidophenyl)ethylidene]benzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) is sourced from PubChem (CID 139066985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).