bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)

C26H16Cl4N2NiS2 — CID 59911911

IUPACbis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)
SMILES[Ni+2].[S-]c1ccccc1/N=C\c1ccc(Cl)c(Cl)c1.[S-]c1ccccc1/N=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C13H9Cl2NS.Ni/c2*14-10-6-5-9(7-11(10)15)8-16-12-3-1-2-4-13(12)17;/h2*1-8,17H;/q;;+2/p-2/b2*16-8-;
InChIKeyONFZNVFTDZETQM-FWBJLZDUSA-L
MW621.07 g/mol
LogP9.30
Rot. Bonds4

About bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)

bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+) (PubChem CID 59911911) has the molecular formula C26H16Cl4N2NiS2 and a molecular weight of 621.07 g/mol. Its IUPAC name is bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+).

Molecular Properties

Compound Namebis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)
PubChem CID59911911
Molecular FormulaC26H16Cl4N2NiS2
Molecular Weight621.07 g/mol
Exact Mass617.89
IUPAC Namebis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)
SMILES[Ni+2].[S-]c1ccccc1/N=C\c1ccc(Cl)c(Cl)c1.[S-]c1ccccc1/N=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C13H9Cl2NS.Ni/c2*14-10-6-5-9(7-11(10)15)8-16-12-3-1-2-4-13(12)17;/h2*1-8,17H;/q;;+2/p-2/b2*16-8-;
InChIKeyONFZNVFTDZETQM-FWBJLZDUSA-L
XLogP9.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(3,4-dichlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]methanimine
CID 6108687
(3,4-dichlorophenyl)methylidenehydrazine
CID 3297701
[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]-phenylmethanone
CID 10784299
disilver;bis(gold(1+));tetrakis(2-[(2,4,6-trimethylphenyl)methylideneamino]benzenethiolate)
CID 139252269
(E)-1-(3,4-dichlorophenyl)-N-methoxymethanimine
CID 53468142
N-[(3,4-dichlorophenyl)methylideneamino]pyridin-2-amine
CID 3937585
5-[(3,4-dichlorophenyl)methylideneamino]pyridine-2-carboxylic acid
CID 23456652
4-[(3,4-dichlorophenyl)iminomethyl]benzene-1,2-diol
CID 681130
1-(4-chlorophenyl)-N-(2-iodophenyl)methanimine
CID 10854741
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
N-(3-chloro-2-methylphenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 693294
2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)
CID 15967282

Frequently Asked Questions

What is the IUPAC name of bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)?
The IUPAC name of bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+) (CID 59911911) is bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+).
What is the SMILES notation for bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)?
The canonical SMILES for bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+) is [Ni+2].[S-]c1ccccc1/N=C\c1ccc(Cl)c(Cl)c1.[S-]c1ccccc1/N=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)?
The InChIKey is ONFZNVFTDZETQM-FWBJLZDUSA-L. The full InChI is InChI=1S/2C13H9Cl2NS.Ni/c2*14-10-6-5-9(7-11(10)15)8-16-12-3-1-2-4-13(12)17;/h2*1-8,17H;/q;;+2/p-2/b2*16-8-;.
What are the key properties of bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+)?
bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+) has a molecular weight of 621.07 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(3,4-dichlorophenyl)methylideneamino]benzenethiolate);nickel(2+) is sourced from PubChem (CID 59911911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).