cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate

C22H32CoN10S2 — CID 139070623

IUPACcobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate
SMILESCCn1ccnc1.CCn1ccnc1.CCn1ccnc1.CCn1ccnc1.[Co+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C5H8N2.2CNS.Co/c4*1-2-7-4-3-6-5-7;2*2-1-3;/h4*3-5H,2H2,1H3;;;/q;;;;2*-1;+2
InChIKeyQOSOQLHOAUJNRL-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.93
Rot. Bonds4

About cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate

cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate (PubChem CID 139070623) has the molecular formula C22H32CoN10S2 and a molecular weight of 559.64 g/mol. Its IUPAC name is cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate.

Molecular Properties

Compound Namecobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate
PubChem CID139070623
Molecular FormulaC22H32CoN10S2
Molecular Weight559.64 g/mol
Exact Mass559.16
IUPAC Namecobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate
SMILESCCn1ccnc1.CCn1ccnc1.CCn1ccnc1.CCn1ccnc1.[Co+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C5H8N2.2CNS.Co/c4*1-2-7-4-3-6-5-7;2*2-1-3;/h4*3-5H,2H2,1H3;;;/q;;;;2*-1;+2
InChIKeyQOSOQLHOAUJNRL-UHFFFAOYSA-N
XLogP4.93
TPSA115.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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1-butylimidazole;1-ethylimidazole;1-propylimidazole
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cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate
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1-ethylimidazole;5-methyl-1H-imidazole
CID 159971219
bis(1-ethylimidazole);tetrakis(3-ethyl-1H-imidazol-3-ium);molybdenum;(oxygen(2-))
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bis(1-ethylimidazole);(2-hydroxy-3-oxoniocarbonylpropanoyl)oxidanium;platinum
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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate?
The IUPAC name of cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate (CID 139070623) is cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate.
What is the SMILES notation for cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate?
The canonical SMILES for cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate is CCn1ccnc1.CCn1ccnc1.CCn1ccnc1.CCn1ccnc1.[Co+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate?
The InChIKey is QOSOQLHOAUJNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H8N2.2CNS.Co/c4*1-2-7-4-3-6-5-7;2*2-1-3;/h4*3-5H,2H2,1H3;;;/q;;;;2*-1;+2.
What are the key properties of cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate?
cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate has a molecular weight of 559.64 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate is sourced from PubChem (CID 139070623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).