bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)

C26H22N4NiO2S2 — CID 171977429

IUPACbis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)
SMILESCOc1ccc(/N=N/c2ccccc2[S-])cc1.COc1ccc(/N=N/c2ccccc2[S-])cc1.[Ni+2]
InChIInChI=1S/2C13H12N2OS.Ni/c2*1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17;/h2*2-9,17H,1H3;/q;;+2/p-2/b2*15-14+;
InChIKeyGYXRNRAWMWZQLI-HCQSJYOASA-L
MW545.32 g/mol
LogP8.03
Rot. Bonds6

About bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)

bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+) (PubChem CID 171977429) has the molecular formula C26H22N4NiO2S2 and a molecular weight of 545.32 g/mol. Its IUPAC name is bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+).

Molecular Properties

Compound Namebis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)
PubChem CID171977429
Molecular FormulaC26H22N4NiO2S2
Molecular Weight545.32 g/mol
Exact Mass544.05
IUPAC Namebis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)
SMILESCOc1ccc(/N=N/c2ccccc2[S-])cc1.COc1ccc(/N=N/c2ccccc2[S-])cc1.[Ni+2]
InChIInChI=1S/2C13H12N2OS.Ni/c2*1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17;/h2*2-9,17H,1H3;/q;;+2/p-2/b2*15-14+;
InChIKeyGYXRNRAWMWZQLI-HCQSJYOASA-L
XLogP8.03
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-naphthalen-2-yldiazene
CID 572318
(4-methoxyphenyl)-(5-phenyldiazenyl-1H-pyrrol-2-yl)diazene
CID 136721271
2-[(4-methoxyphenyl)methylideneamino]benzenethiolate;palladium(2+);hydrochloride
CID 50923657
(4-methoxyphenyl)-methyldiazene
CID 20589170
(1-bromonaphthalen-2-yl)-(4-methoxyphenyl)diazene
CID 572351
1H-indol-3-yl-(4-methoxyphenyl)diazene
CID 136732360
[4-[10-(4-methoxyphenoxy)decoxy]phenyl]-phenyldiazene
CID 71420351
2-[(4-methoxyphenyl)diazenyl]naphthalene-1,5-diol
CID 137230625
[[(4-methoxyphenyl)diazenyl]-phenyldiazenylazaniumylidene]azanide
CID 142763484
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-phenyldiazene
CID 3280573
4-[(2-methoxyphenyl)diazenyl]-N,N-dimethylaniline
CID 18161
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059

Frequently Asked Questions

What is the IUPAC name of bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)?
The IUPAC name of bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+) (CID 171977429) is bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+).
What is the SMILES notation for bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)?
The canonical SMILES for bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+) is COc1ccc(/N=N/c2ccccc2[S-])cc1.COc1ccc(/N=N/c2ccccc2[S-])cc1.[Ni+2].
What is the InChIKey of bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)?
The InChIKey is GYXRNRAWMWZQLI-HCQSJYOASA-L. The full InChI is InChI=1S/2C13H12N2OS.Ni/c2*1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17;/h2*2-9,17H,1H3;/q;;+2/p-2/b2*15-14+;.
What are the key properties of bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+)?
bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+) has a molecular weight of 545.32 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(4-methoxyphenyl)diazenyl]benzenethiolate);nickel(2+) is sourced from PubChem (CID 171977429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).