tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate

C36H38Co2N8O9 — CID 139074772

IUPACtetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.[Co+2].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C7H6N2.4C2H4O2.2Co.H2O/c4*1-2-4-7-6(3-1)8-5-9-7;4*1-2(3)4;;;/h4*1-5H,(H,8,9);4*1H3,(H,3,4);;;1H2/q;;;;;;;;2*+2;/p-4
InChIKeyDSBLSEDUFQSOPI-UHFFFAOYSA-J
MW844.61 g/mol
LogP0.45
Rot. Bonds

About tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate

tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate (PubChem CID 139074772) has the molecular formula C36H38Co2N8O9 and a molecular weight of 844.61 g/mol. Its IUPAC name is tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate.

Molecular Properties

Compound Nametetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate
PubChem CID139074772
Molecular FormulaC36H38Co2N8O9
Molecular Weight844.61 g/mol
Exact Mass844.14
IUPAC Nametetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.[Co+2].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C7H6N2.4C2H4O2.2Co.H2O/c4*1-2-4-7-6(3-1)8-5-9-7;4*1-2(3)4;;;/h4*1-5H,(H,8,9);4*1H3,(H,3,4);;;1H2/q;;;;;;;;2*+2;/p-4
InChIKeyDSBLSEDUFQSOPI-UHFFFAOYSA-J
XLogP0.45
TPSA306.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.61
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate?
The IUPAC name of tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate (CID 139074772) is tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate.
What is the SMILES notation for tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate?
The canonical SMILES for tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.[Co+2].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate?
The InChIKey is DSBLSEDUFQSOPI-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6N2.4C2H4O2.2Co.H2O/c4*1-2-4-7-6(3-1)8-5-9-7;4*1-2(3)4;;;/h4*1-5H,(H,8,9);4*1H3,(H,3,4);;;1H2/q;;;;;;;;2*+2;/p-4.
What are the key properties of tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate?
tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate has a molecular weight of 844.61 g/mol, XLogP of 0.45, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1H-benzimidazole);bis(cobalt(2+));tetraacetate;hydrate is sourced from PubChem (CID 139074772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).