tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate

C36H72Co3N18S12 — CID 139140105

IUPACtris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/6C4H12N.12CNS.3Co/c6*1-5(2,3)4;12*2-1-3;;;/h6*1-4H3;;;;;;;;;;;;;;;/q6*+1;12*-1;3*+2
InChIKeyPKMYYNBLMGMDJW-UHFFFAOYSA-N
MW1318.70 g/mol
LogP9.83
Rot. Bonds

About tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate

tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate (PubChem CID 139140105) has the molecular formula C36H72Co3N18S12 and a molecular weight of 1318.70 g/mol. Its IUPAC name is tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate.

Molecular Properties

Compound Nametris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate
PubChem CID139140105
Molecular FormulaC36H72Co3N18S12
Molecular Weight1318.70 g/mol
Exact Mass1317.08
IUPAC Nametris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/6C4H12N.12CNS.3Co/c6*1-5(2,3)4;12*2-1-3;;;/h6*1-4H3;;;;;;;;;;;;;;;/q6*+1;12*-1;3*+2
InChIKeyPKMYYNBLMGMDJW-UHFFFAOYSA-N
XLogP9.83
TPSA267.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.70
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate?
The IUPAC name of tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate (CID 139140105) is tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate.
What is the SMILES notation for tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate?
The canonical SMILES for tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate is C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate?
The InChIKey is PKMYYNBLMGMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H12N.12CNS.3Co/c6*1-5(2,3)4;12*2-1-3;;;/h6*1-4H3;;;;;;;;;;;;;;;/q6*+1;12*-1;3*+2.
What are the key properties of tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate?
tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate has a molecular weight of 1318.70 g/mol, XLogP of 9.83, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate is sourced from PubChem (CID 139140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).