nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate

C37H30N2NiO7P2S — CID 173453712

IUPACnickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate
SMILES[N-]=C=S.[N-]=O.[Ni+2].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/2C18H15O3P.CNS.NO.Ni/c2*1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;2-1-3;1-2;/h2*1-15H;;;/q;;2*-1;+2
InChIKeyQVJOXBLMZSGIQS-UHFFFAOYSA-N
MW767.36 g/mol
LogP11.88
Rot. Bonds12

About nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate

nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate (PubChem CID 173453712) has the molecular formula C37H30N2NiO7P2S and a molecular weight of 767.36 g/mol. Its IUPAC name is nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate.

Molecular Properties

Compound Namenickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate
PubChem CID173453712
Molecular FormulaC37H30N2NiO7P2S
Molecular Weight767.36 g/mol
Exact Mass766.06
IUPAC Namenickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate
SMILES[N-]=C=S.[N-]=O.[Ni+2].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/2C18H15O3P.CNS.NO.Ni/c2*1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;2-1-3;1-2;/h2*1-15H;;;/q;;2*-1;+2
InChIKeyQVJOXBLMZSGIQS-UHFFFAOYSA-N
XLogP11.88
TPSA117.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.36
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide
CID 173453911
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triphenyl phosphite
CID 7540
triphenyl phosphite sulfite
CID 22067374
carbon monoxide;manganese;bis(triphenyl phosphite)
CID 135047588
(4-diphenoxyphosphanyloxyphenyl) diphenyl phosphate
CID 126496961
bis(4-formylphenyl) phenyl phosphite
CID 146390093
diphenoxyphosphanyloxymethyl diphenyl phosphite
CID 171611986
ethane;methyl diphenyl phosphite
CID 161074644
chloromethylbenzene;triphenyl phosphite
CID 158515222
(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite
CID 10951361

Frequently Asked Questions

What is the IUPAC name of nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate?
The IUPAC name of nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate (CID 173453712) is nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate.
What is the SMILES notation for nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate?
The canonical SMILES for nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate is [N-]=C=S.[N-]=O.[Ni+2].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate?
The InChIKey is QVJOXBLMZSGIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15O3P.CNS.NO.Ni/c2*1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;2-1-3;1-2;/h2*1-15H;;;/q;;2*-1;+2.
What are the key properties of nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate?
nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate has a molecular weight of 767.36 g/mol, XLogP of 11.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate is sourced from PubChem (CID 173453712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).