bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate

C42H54N6NiO8S — CID 139197565

IUPACbis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate
SMILESCCCO.CCCO.CCCO.CCCO.O=S(=O)([O-])[O-].[Ni+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.4C3H8O.Ni.H2O4S/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;4*1-2-3-4;;1-5(2,3)4/h2*1-11H;4*4H,2-3H2,1H3;;(H2,1,2,3,4)/q;;;;;;+2;/p-2
InChIKeyLJKSFKCJOJZANC-UHFFFAOYSA-L
MW861.69 g/mol
LogP6.63
Rot. Bonds8

About bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate

bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate (PubChem CID 139197565) has the molecular formula C42H54N6NiO8S and a molecular weight of 861.69 g/mol. Its IUPAC name is bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate.

Molecular Properties

Compound Namebis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate
PubChem CID139197565
Molecular FormulaC42H54N6NiO8S
Molecular Weight861.69 g/mol
Exact Mass860.31
IUPAC Namebis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate
SMILESCCCO.CCCO.CCCO.CCCO.O=S(=O)([O-])[O-].[Ni+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.4C3H8O.Ni.H2O4S/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;4*1-2-3-4;;1-5(2,3)4/h2*1-11H;4*4H,2-3H2,1H3;;(H2,1,2,3,4)/q;;;;;;+2;/p-2
InChIKeyLJKSFKCJOJZANC-UHFFFAOYSA-L
XLogP6.63
TPSA238.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.69
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate?
The IUPAC name of bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate (CID 139197565) is bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate.
What is the SMILES notation for bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate?
The canonical SMILES for bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate is CCCO.CCCO.CCCO.CCCO.O=S(=O)([O-])[O-].[Ni+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate?
The InChIKey is LJKSFKCJOJZANC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H11N3.4C3H8O.Ni.H2O4S/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;4*1-2-3-4;;1-5(2,3)4/h2*1-11H;4*4H,2-3H2,1H3;;(H2,1,2,3,4)/q;;;;;;+2;/p-2.
What are the key properties of bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate?
bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate has a molecular weight of 861.69 g/mol, XLogP of 6.63, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dipyridin-2-ylpyridine);nickel(2+);tetrakis(propan-1-ol);sulfate is sourced from PubChem (CID 139197565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).