cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate

C26H28CoN6S2 — CID 3365117

IUPACcobalt(2+);tetrakis(2-methylpyridine);dithiocyanate
SMILESCc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.N#C[S-].N#C[S-].[Co+2]
InChIInChI=1S/4C6H7N.2CHNS.Co/c4*1-6-4-2-3-5-7-6;2*2-1-3;/h4*2-5H,1H3;2*3H;/q;;;;;;+2/p-2
InChIKeyLIODTRDJCNQQID-UHFFFAOYSA-L
MW547.62 g/mol
LogP5.59
Rot. Bonds

About cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate

cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate (PubChem CID 3365117) has the molecular formula C26H28CoN6S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate.

Molecular Properties

Compound Namecobalt(2+);tetrakis(2-methylpyridine);dithiocyanate
PubChem CID3365117
Molecular FormulaC26H28CoN6S2
Molecular Weight547.62 g/mol
Exact Mass547.11
IUPAC Namecobalt(2+);tetrakis(2-methylpyridine);dithiocyanate
SMILESCc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.N#C[S-].N#C[S-].[Co+2]
InChIInChI=1S/4C6H7N.2CHNS.Co/c4*1-6-4-2-3-5-7-6;2*2-1-3;/h4*2-5H,1H3;2*3H;/q;;;;;;+2/p-2
InChIKeyLIODTRDJCNQQID-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 ≤ 500547.62
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'}

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Related Compounds

magnesium;hydride;2-methylpyridine;hydroiodide
CID 174750573
2,2-dimethylpropane;2-methylpyridine
CID 159740552
dibromonickel;2-methylpyridine
CID 159872160
2-methylpyridine;pyridine
CID 19753594
dichloroplatinum;bis(2-methylpyridine)
CID 4034453
ethane;2-methylpyridine;toluene
CID 143164268
butane;2-methylpyridine;propane
CID 171077595
CID 158064055
CID 158064055
1,4-dioxane;2-methylpyridine
CID 158048361
2-methoxypyridine;2-methylpyridine;propane
CID 171085047
2,4-dimethylpyridine;ethane;2-methylpyridine
CID 143179513
anthracene-9,10-dione;2-methylpyridine;hydrobromide
CID 67625699

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate?
The IUPAC name of cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate (CID 3365117) is cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate.
What is the SMILES notation for cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate?
The canonical SMILES for cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate is Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.N#C[S-].N#C[S-].[Co+2].
What is the InChIKey of cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate?
The InChIKey is LIODTRDJCNQQID-UHFFFAOYSA-L. The full InChI is InChI=1S/4C6H7N.2CHNS.Co/c4*1-6-4-2-3-5-7-6;2*2-1-3;/h4*2-5H,1H3;2*3H;/q;;;;;;+2/p-2.
What are the key properties of cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate?
cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate has a molecular weight of 547.62 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 cobalt(2+);tetrakis(2-methylpyridine);dithiocyanate is sourced from PubChem (CID 3365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).