tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide

C44H40CoN14 — CID 139168555

IUPACtetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide
SMILESN#CN=C=[N-].N#CN=C=[N-].[Co+2].c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/4C10H10N2.2C2N3.Co/c4*1-2-4-10(5-3-1)8-12-7-6-11-9-12;2*3-1-5-2-4;/h4*1-7,9H,8H2;;;/q;;;;2*-1;+2
InChIKeyPPXFNAQLIWMKIS-UHFFFAOYSA-N
MW823.84 g/mol
LogP8.14
Rot. Bonds8

About tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide

tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide (PubChem CID 139168555) has the molecular formula C44H40CoN14 and a molecular weight of 823.84 g/mol. Its IUPAC name is tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide.

Molecular Properties

Compound Nametetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide
PubChem CID139168555
Molecular FormulaC44H40CoN14
Molecular Weight823.84 g/mol
Exact Mass823.29
IUPAC Nametetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide
SMILESN#CN=C=[N-].N#CN=C=[N-].[Co+2].c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/4C10H10N2.2C2N3.Co/c4*1-2-4-10(5-3-1)8-12-7-6-11-9-12;2*3-1-5-2-4;/h4*1-7,9H,8H2;;;/q;;;;2*-1;+2
InChIKeyPPXFNAQLIWMKIS-UHFFFAOYSA-N
XLogP8.14
TPSA188.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.84
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide?
The IUPAC name of tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide (CID 139168555) is tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide.
What is the SMILES notation for tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide?
The canonical SMILES for tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide is N#CN=C=[N-].N#CN=C=[N-].[Co+2].c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide?
The InChIKey is PPXFNAQLIWMKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H10N2.2C2N3.Co/c4*1-2-4-10(5-3-1)8-12-7-6-11-9-12;2*3-1-5-2-4;/h4*1-7,9H,8H2;;;/q;;;;2*-1;+2.
What are the key properties of tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide?
tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide has a molecular weight of 823.84 g/mol, XLogP of 8.14, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide is sourced from PubChem (CID 139168555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).