nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide

C37H38BN3NiO — CID 139130919

IUPACnickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide
SMILES[Ni+2].[O-]c1ccccc1/C=N/CCN1CCNCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C13H19N3O.Ni/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;17-13-4-2-1-3-12(13)11-15-7-10-16-8-5-14-6-9-16;/h1-20H;1-4,11,14,17H,5-10H2;/q-1;;+2/p-1/b;15-11+;
InChIKeyXNYQZSATQTWVKF-CUHYQOPPSA-M
MW610.24 g/mol
LogP3.15
Rot. Bonds8

About nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide

nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide (PubChem CID 139130919) has the molecular formula C37H38BN3NiO and a molecular weight of 610.24 g/mol. Its IUPAC name is nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide.

Molecular Properties

Compound Namenickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide
PubChem CID139130919
Molecular FormulaC37H38BN3NiO
Molecular Weight610.24 g/mol
Exact Mass609.25
IUPAC Namenickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide
SMILES[Ni+2].[O-]c1ccccc1/C=N/CCN1CCNCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C13H19N3O.Ni/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;17-13-4-2-1-3-12(13)11-15-7-10-16-8-5-14-6-9-16;/h1-20H;1-4,11,14,17H,5-10H2;/q-1;;+2/p-1/b;15-11+;
InChIKeyXNYQZSATQTWVKF-CUHYQOPPSA-M
XLogP3.15
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
CID 152752867
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
1-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)methanimine
CID 134097917
4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol
CID 135734228
4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol
CID 135659262
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622
2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol
CID 136771419
gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)
CID 50911731
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434

Frequently Asked Questions

What is the IUPAC name of nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide?
The IUPAC name of nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide (CID 139130919) is nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide.
What is the SMILES notation for nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide?
The canonical SMILES for nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide is [Ni+2].[O-]c1ccccc1/C=N/CCN1CCNCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide?
The InChIKey is XNYQZSATQTWVKF-CUHYQOPPSA-M. The full InChI is InChI=1S/C24H20B.C13H19N3O.Ni/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;17-13-4-2-1-3-12(13)11-15-7-10-16-8-5-14-6-9-16;/h1-20H;1-4,11,14,17H,5-10H2;/q-1;;+2/p-1/b;15-11+;.
What are the key properties of nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide?
nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide has a molecular weight of 610.24 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide is sourced from PubChem (CID 139130919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).