bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)

C30H26CoN4O4 — CID 139074493

IUPACbis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C8H8O2.2C7H6N2.Co/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;/h2*2-5H,1H3,(H,9,10);2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyYXEKEZPAFNQCJK-UHFFFAOYSA-L
MW565.50 g/mol
LogP3.84
Rot. Bonds2

About bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)

bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate) (PubChem CID 139074493) has the molecular formula C30H26CoN4O4 and a molecular weight of 565.50 g/mol. Its IUPAC name is bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate).

Molecular Properties

Compound Namebis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)
PubChem CID139074493
Molecular FormulaC30H26CoN4O4
Molecular Weight565.50 g/mol
Exact Mass565.13
IUPAC Namebis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C8H8O2.2C7H6N2.Co/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;/h2*2-5H,1H3,(H,9,10);2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyYXEKEZPAFNQCJK-UHFFFAOYSA-L
XLogP3.84
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)?
The IUPAC name of bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate) (CID 139074493) is bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate).
What is the SMILES notation for bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)?
The canonical SMILES for bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate) is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)?
The InChIKey is YXEKEZPAFNQCJK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.2C7H6N2.Co/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;/h2*2-5H,1H3,(H,9,10);2*1-5H,(H,8,9);/q;;;;+2/p-2.
What are the key properties of bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate)?
bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate) has a molecular weight of 565.50 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazole);cobalt(2+);bis(4-methylbenzoate) is sourced from PubChem (CID 139074493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).