nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate

C48H40Cl2N8NiO16 — CID 22764777

IUPACnickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate
SMILESO=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C12H10N2O2.2ClHO4.Ni/c4*15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;2*2-1(3,4)5;/h4*1-8H,9H2;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyKXLKINDRNPUQKK-UHFFFAOYSA-L
MW1114.49 g/mol
LogP0.81
Rot. Bonds12

About nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate

nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate (PubChem CID 22764777) has the molecular formula C48H40Cl2N8NiO16 and a molecular weight of 1114.49 g/mol. Its IUPAC name is nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate.

Molecular Properties

Compound Namenickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate
PubChem CID22764777
Molecular FormulaC48H40Cl2N8NiO16
Molecular Weight1114.49 g/mol
Exact Mass1112.13
IUPAC Namenickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate
SMILESO=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C12H10N2O2.2ClHO4.Ni/c4*15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;2*2-1(3,4)5;/h4*1-8H,9H2;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyKXLKINDRNPUQKK-UHFFFAOYSA-L
XLogP0.81
TPSA408.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.49
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate?
The IUPAC name of nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate (CID 22764777) is nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate.
What is the SMILES notation for nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate?
The canonical SMILES for nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate is O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.O=[N+]([O-])c1ccc(Cc2ccncc2)cc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate?
The InChIKey is KXLKINDRNPUQKK-UHFFFAOYSA-L. The full InChI is InChI=1S/4C12H10N2O2.2ClHO4.Ni/c4*15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;2*2-1(3,4)5;/h4*1-8H,9H2;2*(H,2,3,4,5);/q;;;;;;+2/p-2.
What are the key properties of nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate?
nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate has a molecular weight of 1114.49 g/mol, XLogP of 0.81, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tetrakis(4-[(4-nitrophenyl)methyl]pyridine);diperchlorate is sourced from PubChem (CID 22764777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).