tetrakis(4-methylpyridine);nickel(2+);dithiocyanate

C26H28N6NiS2 — CID 117071478

IUPACtetrakis(4-methylpyridine);nickel(2+);dithiocyanate
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.N#C[S-].N#C[S-].[Ni+2]
InChIInChI=1S/4C6H7N.2CHNS.Ni/c4*1-6-2-4-7-5-3-6;2*2-1-3;/h4*2-5H,1H3;2*3H;/q;;;;;;+2/p-2
InChIKeyXPGUQALNGZNWRM-UHFFFAOYSA-L
MW547.38 g/mol
LogP5.59
Rot. Bonds

About tetrakis(4-methylpyridine);nickel(2+);dithiocyanate

tetrakis(4-methylpyridine);nickel(2+);dithiocyanate (PubChem CID 117071478) has the molecular formula C26H28N6NiS2 and a molecular weight of 547.38 g/mol. Its IUPAC name is tetrakis(4-methylpyridine);nickel(2+);dithiocyanate.

Molecular Properties

Compound Nametetrakis(4-methylpyridine);nickel(2+);dithiocyanate
PubChem CID117071478
Molecular FormulaC26H28N6NiS2
Molecular Weight547.38 g/mol
Exact Mass546.12
IUPAC Nametetrakis(4-methylpyridine);nickel(2+);dithiocyanate
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.N#C[S-].N#C[S-].[Ni+2]
InChIInChI=1S/4C6H7N.2CHNS.Ni/c4*1-6-2-4-7-5-3-6;2*2-1-3;/h4*2-5H,1H3;2*3H;/q;;;;;;+2/p-2
InChIKeyXPGUQALNGZNWRM-UHFFFAOYSA-L
XLogP5.59
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze tetrakis(4-methylpyridine);nickel(2+);dithiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylpyridine);nickel(2+);dithiocyanate?
The IUPAC name of tetrakis(4-methylpyridine);nickel(2+);dithiocyanate (CID 117071478) is tetrakis(4-methylpyridine);nickel(2+);dithiocyanate.
What is the SMILES notation for tetrakis(4-methylpyridine);nickel(2+);dithiocyanate?
The canonical SMILES for tetrakis(4-methylpyridine);nickel(2+);dithiocyanate is Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.N#C[S-].N#C[S-].[Ni+2].
What is the InChIKey of tetrakis(4-methylpyridine);nickel(2+);dithiocyanate?
The InChIKey is XPGUQALNGZNWRM-UHFFFAOYSA-L. The full InChI is InChI=1S/4C6H7N.2CHNS.Ni/c4*1-6-2-4-7-5-3-6;2*2-1-3;/h4*2-5H,1H3;2*3H;/q;;;;;;+2/p-2.
What are the key properties of tetrakis(4-methylpyridine);nickel(2+);dithiocyanate?
tetrakis(4-methylpyridine);nickel(2+);dithiocyanate has a molecular weight of 547.38 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylpyridine);nickel(2+);dithiocyanate is sourced from PubChem (CID 117071478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).