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

C35H30BrClN6NiO2 — CID 139067106

IUPAC(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)
SMILESC/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C15H12BrClN2O2.4C5H5N.Ni/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10;4*1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);4*1-5H;/q;;;;;+2/p-2/b18-9+;;;;;
InChIKeyOOCMWBZYFUBXGP-ORHDQSNNSA-L
MW740.72 g/mol
LogP7.03
Rot. Bonds3

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

(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) (PubChem CID 139067106) has the molecular formula C35H30BrClN6NiO2 and a molecular weight of 740.72 g/mol. Its IUPAC name is (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine).

Molecular Properties

Compound Name(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)
PubChem CID139067106
Molecular FormulaC35H30BrClN6NiO2
Molecular Weight740.72 g/mol
Exact Mass738.07
IUPAC Name(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)
SMILESC/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C15H12BrClN2O2.4C5H5N.Ni/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10;4*1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);4*1-5H;/q;;;;;+2/p-2/b18-9+;;;;;
InChIKeyOOCMWBZYFUBXGP-ORHDQSNNSA-L
XLogP7.03
TPSA122.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.72
LogP ≤ 57.03
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

{4-Chloro-2'-[1-(5-chloro-2-oxidophenyl)ethylidene-kappa^3^O,N^2'^,O']benzhydrazido}tris(pyridine-kappaN)nickel(II) pyridine solvate
CID 139066985
{N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-chlorobenzohydrazidato}pyridinenickel(II)
CID 139076752
Bis{(E)-4-bromo-2-[(2-chloro-3-pyridyl)iminomethyl]phenolato-kappa^2^N,O}copper(II)
CID 139077019
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II)
CID 139077098
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]-4-chlorobenzohydrazidato}pyridinenickel(II)
CID 139077160
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
CID 139077285
{N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene-kappaO]-4-methylbenzohydrazidato-kappa^2^N',O}(pyridine-kappaN)nickel(II)
CID 139081768

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
The IUPAC name of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) (CID 139067106) is (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine).
What is the SMILES notation for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
The canonical SMILES for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) is C/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
The InChIKey is OOCMWBZYFUBXGP-ORHDQSNNSA-L. The full InChI is InChI=1S/C15H12BrClN2O2.4C5H5N.Ni/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10;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)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine)?
(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) has a molecular weight of 740.72 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);tetrakis(pyridine) is sourced from PubChem (CID 139067106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).