nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate

C22H18N8NiS2 — CID 139082590

About nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate

nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate (PubChem CID 139082590) has the molecular formula C22H18N8NiS2 and a molecular weight of 517.27 g/mol. Its IUPAC name is nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate.

Molecular Properties

• Compound Name: nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate
• PubChem CID: 139082590
• Molecular Formula: C22H18N8NiS2
• Molecular Weight: 517.27 g/mol
• Exact Mass: 516.04
• IUPAC Name: nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate
• SMILES: [N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
• InChI: InChI=1S/2C10H9N3.2CNS.Ni/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1-3;/h2*1-8H,(H,11,12,13);;;/q;;2*-1;+2
• InChIKey: GDVJQQJQHUMJHZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 120.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.27
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate?

The IUPAC name of nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate (CID 139082590) is nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate.

What is the SMILES notation for nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate?

The canonical SMILES for nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate is [N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.

What is the InChIKey of nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate?

The InChIKey is GDVJQQJQHUMJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N3.2CNS.Ni/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1-3;/h2*1-8H,(H,11,12,13);;;/q;;2*-1;+2.

What are the key properties of nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate?

nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate has a molecular weight of 517.27 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);bis(N-pyridin-2-ylpyridin-2-amine);diisothiocyanate is sourced from PubChem (CID 139082590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).