tetrakis(1H-benzimidazole);cobalt(2+);propanedioate

C31H26CoN8O4 — CID 139066141

IUPACtetrakis(1H-benzimidazole);cobalt(2+);propanedioate
SMILESO=C([O-])CC(=O)[O-].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C7H6N2.C3H4O4.Co/c4*1-2-4-7-6(3-1)8-5-9-7;4-2(5)1-3(6)7;/h4*1-5H,(H,8,9);1H2,(H,4,5)(H,6,7);/q;;;;;+2/p-2
InChIKeyLKSOGIOHBHVOPA-UHFFFAOYSA-L
MW633.53 g/mol
LogP3.13
Rot. Bonds2

About tetrakis(1H-benzimidazole);cobalt(2+);propanedioate

tetrakis(1H-benzimidazole);cobalt(2+);propanedioate (PubChem CID 139066141) has the molecular formula C31H26CoN8O4 and a molecular weight of 633.53 g/mol. Its IUPAC name is tetrakis(1H-benzimidazole);cobalt(2+);propanedioate.

Molecular Properties

Compound Nametetrakis(1H-benzimidazole);cobalt(2+);propanedioate
PubChem CID139066141
Molecular FormulaC31H26CoN8O4
Molecular Weight633.53 g/mol
Exact Mass633.14
IUPAC Nametetrakis(1H-benzimidazole);cobalt(2+);propanedioate
SMILESO=C([O-])CC(=O)[O-].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C7H6N2.C3H4O4.Co/c4*1-2-4-7-6(3-1)8-5-9-7;4-2(5)1-3(6)7;/h4*1-5H,(H,8,9);1H2,(H,4,5)(H,6,7);/q;;;;;+2/p-2
InChIKeyLKSOGIOHBHVOPA-UHFFFAOYSA-L
XLogP3.13
TPSA194.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.53
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetrakis(1H-benzimidazole);cobalt(2+);propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(1H-benzimidazole);cobalt(2+);propanedioate?
The IUPAC name of tetrakis(1H-benzimidazole);cobalt(2+);propanedioate (CID 139066141) is tetrakis(1H-benzimidazole);cobalt(2+);propanedioate.
What is the SMILES notation for tetrakis(1H-benzimidazole);cobalt(2+);propanedioate?
The canonical SMILES for tetrakis(1H-benzimidazole);cobalt(2+);propanedioate is O=C([O-])CC(=O)[O-].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of tetrakis(1H-benzimidazole);cobalt(2+);propanedioate?
The InChIKey is LKSOGIOHBHVOPA-UHFFFAOYSA-L. The full InChI is InChI=1S/4C7H6N2.C3H4O4.Co/c4*1-2-4-7-6(3-1)8-5-9-7;4-2(5)1-3(6)7;/h4*1-5H,(H,8,9);1H2,(H,4,5)(H,6,7);/q;;;;;+2/p-2.
What are the key properties of tetrakis(1H-benzimidazole);cobalt(2+);propanedioate?
tetrakis(1H-benzimidazole);cobalt(2+);propanedioate has a molecular weight of 633.53 g/mol, XLogP of 3.13, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1H-benzimidazole);cobalt(2+);propanedioate is sourced from PubChem (CID 139066141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).