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

C36H30BrNNiO7P2 — CID 173453911

IUPACnickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide
SMILES[Br-].[N-]=O.[Ni+2].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/2C18H15O3P.BrH.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;;1-2;/h2*1-15H;1H;;/q;;;-1;+2/p-1
InChIKeyKMBXOVPSSRRTJD-UHFFFAOYSA-M
MW789.18 g/mol
LogP8.22
Rot. Bonds12

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

nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide (PubChem CID 173453911) has the molecular formula C36H30BrNNiO7P2 and a molecular weight of 789.18 g/mol. Its IUPAC name is nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide.

Molecular Properties

Compound Namenickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide
PubChem CID173453911
Molecular FormulaC36H30BrNNiO7P2
Molecular Weight789.18 g/mol
Exact Mass787.00
IUPAC Namenickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide
SMILES[Br-].[N-]=O.[Ni+2].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/2C18H15O3P.BrH.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;;1-2;/h2*1-15H;1H;;/q;;;-1;+2/p-1
InChIKeyKMBXOVPSSRRTJD-UHFFFAOYSA-M
XLogP8.22
TPSA94.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.18
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate
CID 173453712
tri(113C)cyclohexatrienyl phosphite
CID 101432390
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);bromide?
The IUPAC name of nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide (CID 173453911) is nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide.
What is the SMILES notation for nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide?
The canonical SMILES for nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide is [Br-].[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);bromide?
The InChIKey is KMBXOVPSSRRTJD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15O3P.BrH.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;;1-2;/h2*1-15H;1H;;/q;;;-1;+2/p-1.
What are the key properties of nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide?
nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide has a molecular weight of 789.18 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide is sourced from PubChem (CID 173453911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).