nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate

C22H16N6NiS2 — CID 139058279

IUPACnickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate
SMILES[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2CNS.Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;/h2*1-8H;;;/q;;2*-1;+2
InChIKeyITCMKSGTLRWYSM-UHFFFAOYSA-N
MW487.24 g/mol
LogP5.60
Rot. Bonds2

About nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate

nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate (PubChem CID 139058279) has the molecular formula C22H16N6NiS2 and a molecular weight of 487.24 g/mol. Its IUPAC name is nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate.

Molecular Properties

Compound Namenickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate
PubChem CID139058279
Molecular FormulaC22H16N6NiS2
Molecular Weight487.24 g/mol
Exact Mass486.02
IUPAC Namenickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate
SMILES[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2CNS.Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;/h2*1-8H;;;/q;;2*-1;+2
InChIKeyITCMKSGTLRWYSM-UHFFFAOYSA-N
XLogP5.60
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.24
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate?
The IUPAC name of nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate (CID 139058279) is nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate.
What is the SMILES notation for nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate?
The canonical SMILES for nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate is [N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate?
The InChIKey is ITCMKSGTLRWYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.2CNS.Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;/h2*1-8H;;;/q;;2*-1;+2.
What are the key properties of nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate?
nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate has a molecular weight of 487.24 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(2-pyridin-2-ylpyridine);diisothiocyanate is sourced from PubChem (CID 139058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).