copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate

C28H22CuN4O6 — CID 139079469

IUPACcopper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate
SMILESO.O.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.[Cu+2]
InChIInChI=1S/2C14H10N2O2.Cu.2H2O/c2*17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;;;/h2*1-8H,(H,15,16)(H,17,18);;2*1H2/q;;+2;;/p-2
InChIKeyYKOHJZVTOQITHS-UHFFFAOYSA-L
MW574.05 g/mol
LogP1.53
Rot. Bonds4

About copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate

copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate (PubChem CID 139079469) has the molecular formula C28H22CuN4O6 and a molecular weight of 574.05 g/mol. Its IUPAC name is copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate.

Molecular Properties

Compound Namecopper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate
PubChem CID139079469
Molecular FormulaC28H22CuN4O6
Molecular Weight574.05 g/mol
Exact Mass573.08
IUPAC Namecopper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate
SMILESO.O.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.[Cu+2]
InChIInChI=1S/2C14H10N2O2.Cu.2H2O/c2*17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;;;/h2*1-8H,(H,15,16)(H,17,18);;2*1H2/q;;+2;;/p-2
InChIKeyYKOHJZVTOQITHS-UHFFFAOYSA-L
XLogP1.53
TPSA200.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.05
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate?
The IUPAC name of copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate (CID 139079469) is copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate.
What is the SMILES notation for copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate?
The canonical SMILES for copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate is O.O.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.[Cu+2].
What is the InChIKey of copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate?
The InChIKey is YKOHJZVTOQITHS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10N2O2.Cu.2H2O/c2*17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;;;/h2*1-8H,(H,15,16)(H,17,18);;2*1H2/q;;+2;;/p-2.
What are the key properties of copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate?
copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate has a molecular weight of 574.05 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-(1H-benzimidazol-2-yl)benzoate);dihydrate is sourced from PubChem (CID 139079469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).