copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)

C42H30CuN4O6 — CID 139076614

IUPACcopper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)
SMILESO=C([O-])c1ccccc1C(=O)c1ccccc1.O=C([O-])c1ccccc1C(=O)c1ccccc1.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C14H10O3.2C7H6N2.Cu/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*1-2-4-7-6(3-1)8-5-9-7;/h2*1-9H,(H,16,17);2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeySJBHKPXKTDJTAO-UHFFFAOYSA-L
MW750.27 g/mol
LogP5.69
Rot. Bonds6

About copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)

copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate) (PubChem CID 139076614) has the molecular formula C42H30CuN4O6 and a molecular weight of 750.27 g/mol. Its IUPAC name is copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate).

Molecular Properties

Compound Namecopper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)
PubChem CID139076614
Molecular FormulaC42H30CuN4O6
Molecular Weight750.27 g/mol
Exact Mass749.15
IUPAC Namecopper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)
SMILESO=C([O-])c1ccccc1C(=O)c1ccccc1.O=C([O-])c1ccccc1C(=O)c1ccccc1.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C14H10O3.2C7H6N2.Cu/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*1-2-4-7-6(3-1)8-5-9-7;/h2*1-9H,(H,16,17);2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeySJBHKPXKTDJTAO-UHFFFAOYSA-L
XLogP5.69
TPSA171.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.27
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)?
The IUPAC name of copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate) (CID 139076614) is copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate).
What is the SMILES notation for copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)?
The canonical SMILES for copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate) is O=C([O-])c1ccccc1C(=O)c1ccccc1.O=C([O-])c1ccccc1C(=O)c1ccccc1.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)?
The InChIKey is SJBHKPXKTDJTAO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O3.2C7H6N2.Cu/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*1-2-4-7-6(3-1)8-5-9-7;/h2*1-9H,(H,16,17);2*1-5H,(H,8,9);/q;;;;+2/p-2.
What are the key properties of copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate)?
copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate) has a molecular weight of 750.27 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1H-benzimidazole);bis(2-benzoylbenzoate) is sourced from PubChem (CID 139076614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).