octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate

C44H48N20Ni2S4 — CID 139072947

IUPACoctakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate
SMILESC=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2]
InChIInChI=1S/8C5H6N2.4CNS.2Ni/c8*1-2-7-4-3-6-5-7;4*2-1-3;;/h8*2-5H,1H2;;;;;;/q;;;;;;;;4*-1;2*+2
InChIKeyFDADPKWOZIRVIZ-UHFFFAOYSA-N
MW1102.66 g/mol
LogP10.50
Rot. Bonds8

About octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate

octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate (PubChem CID 139072947) has the molecular formula C44H48N20Ni2S4 and a molecular weight of 1102.66 g/mol. Its IUPAC name is octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate.

Molecular Properties

Compound Nameoctakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate
PubChem CID139072947
Molecular FormulaC44H48N20Ni2S4
Molecular Weight1102.66 g/mol
Exact Mass1100.20
IUPAC Nameoctakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate
SMILESC=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2]
InChIInChI=1S/8C5H6N2.4CNS.2Ni/c8*1-2-7-4-3-6-5-7;4*2-1-3;;/h8*2-5H,1H2;;;;;;/q;;;;;;;;4*-1;2*+2
InChIKeyFDADPKWOZIRVIZ-UHFFFAOYSA-N
XLogP10.50
TPSA231.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.66
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate?
The IUPAC name of octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate (CID 139072947) is octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate.
What is the SMILES notation for octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate?
The canonical SMILES for octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate is C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.C=Cn1ccnc1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].
What is the InChIKey of octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate?
The InChIKey is FDADPKWOZIRVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/8C5H6N2.4CNS.2Ni/c8*1-2-7-4-3-6-5-7;4*2-1-3;;/h8*2-5H,1H2;;;;;;/q;;;;;;;;4*-1;2*+2.
What are the key properties of octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate?
octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate has a molecular weight of 1102.66 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate is sourced from PubChem (CID 139072947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).