bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate

C26H20CoN6O6 — CID 139082775

IUPACbis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate
SMILESO.O.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)n1.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)n1.[Co+2]
InChIInChI=1S/2C13H9N3O2.Co.2H2O/c2*17-13(18)11-7-3-6-10(14-11)12-15-8-4-1-2-5-9(8)16-12;;;/h2*1-7H,(H,15,16)(H,17,18);;2*1H2/q;;+2;;/p-2
InChIKeyPAOZAQQKWRDRRA-UHFFFAOYSA-L
MW571.42 g/mol
LogP0.32
Rot. Bonds4

About bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate

bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate (PubChem CID 139082775) has the molecular formula C26H20CoN6O6 and a molecular weight of 571.42 g/mol. Its IUPAC name is bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate.

Molecular Properties

Compound Namebis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate
PubChem CID139082775
Molecular FormulaC26H20CoN6O6
Molecular Weight571.42 g/mol
Exact Mass571.08
IUPAC Namebis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate
SMILESO.O.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)n1.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)n1.[Co+2]
InChIInChI=1S/2C13H9N3O2.Co.2H2O/c2*17-13(18)11-7-3-6-10(14-11)12-15-8-4-1-2-5-9(8)16-12;;;/h2*1-7H,(H,15,16)(H,17,18);;2*1H2/q;;+2;;/p-2
InChIKeyPAOZAQQKWRDRRA-UHFFFAOYSA-L
XLogP0.32
TPSA226.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate?
The IUPAC name of bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate (CID 139082775) is bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate.
What is the SMILES notation for bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate?
The canonical SMILES for bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate is O.O.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)n1.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)n1.[Co+2].
What is the InChIKey of bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate?
The InChIKey is PAOZAQQKWRDRRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9N3O2.Co.2H2O/c2*17-13(18)11-7-3-6-10(14-11)12-15-8-4-1-2-5-9(8)16-12;;;/h2*1-7H,(H,15,16)(H,17,18);;2*1H2/q;;+2;;/p-2.
What are the key properties of bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate?
bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate has a molecular weight of 571.42 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate);cobalt(2+);dihydrate is sourced from PubChem (CID 139082775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).