bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)

C28H22N4NiO2S2 — CID 135409864

IUPACbis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)
SMILESOc1ccccc1/C=N\N=C(/[S-])c1ccccc1.Oc1ccccc1/C=N\N=C(/[S-])c1ccccc1.[Ni+2]
InChIInChI=1S/2C14H12N2OS.Ni/c2*17-13-9-5-4-8-12(13)10-15-16-14(18)11-6-2-1-3-7-11;/h2*1-10,17H,(H,16,18);/q;;+2/p-2/b2*15-10-;
InChIKeyHBPOZWATSWBYAJ-OIPUXKIXSA-L
MW569.34 g/mol
LogP5.44
Rot. Bonds6

About bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)

bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+) (PubChem CID 135409864) has the molecular formula C28H22N4NiO2S2 and a molecular weight of 569.34 g/mol. Its IUPAC name is bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+).

Molecular Properties

Compound Namebis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)
PubChem CID135409864
Molecular FormulaC28H22N4NiO2S2
Molecular Weight569.34 g/mol
Exact Mass568.05
IUPAC Namebis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)
SMILESOc1ccccc1/C=N\N=C(/[S-])c1ccccc1.Oc1ccccc1/C=N\N=C(/[S-])c1ccccc1.[Ni+2]
InChIInChI=1S/2C14H12N2OS.Ni/c2*17-13-9-5-4-8-12(13)10-15-16-14(18)11-6-2-1-3-7-11;/h2*1-10,17H,(H,16,18);/q;;+2/p-2/b2*15-10-;
InChIKeyHBPOZWATSWBYAJ-OIPUXKIXSA-L
XLogP5.44
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)?
The IUPAC name of bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+) (CID 135409864) is bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+).
What is the SMILES notation for bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)?
The canonical SMILES for bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+) is Oc1ccccc1/C=N\N=C(/[S-])c1ccccc1.Oc1ccccc1/C=N\N=C(/[S-])c1ccccc1.[Ni+2].
What is the InChIKey of bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)?
The InChIKey is HBPOZWATSWBYAJ-OIPUXKIXSA-L. The full InChI is InChI=1S/2C14H12N2OS.Ni/c2*17-13-9-5-4-8-12(13)10-15-16-14(18)11-6-2-1-3-7-11;/h2*1-10,17H,(H,16,18);/q;;+2/p-2/b2*15-10-;.
What are the key properties of bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+)?
bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+) has a molecular weight of 569.34 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((NZ,Z)-N-[(2-hydroxyphenyl)methylidene]benzenecarbohydrazonothioate);nickel(2+) is sourced from PubChem (CID 135409864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).