copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)

C44H40CuN2O8 — CID 139041704

IUPACcopper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)
SMILESO=C([O-])c1ccccc1C(=O)c1ccccc1.O=C([O-])c1ccccc1C(=O)c1ccccc1.OCCCc1ccccn1.OCCCc1ccccn1.[Cu+2]
InChIInChI=1S/2C14H10O3.2C8H11NO.Cu/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*10-7-3-5-8-4-1-2-6-9-8;/h2*1-9H,(H,16,17);2*1-2,4,6,10H,3,5,7H2;/q;;;;+2/p-2
InChIKeyKDGDEULIHHYPIG-UHFFFAOYSA-L
MW788.36 g/mol
LogP4.57
Rot. Bonds12

About copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)

copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol) (PubChem CID 139041704) has the molecular formula C44H40CuN2O8 and a molecular weight of 788.36 g/mol. Its IUPAC name is copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol).

Molecular Properties

Compound Namecopper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)
PubChem CID139041704
Molecular FormulaC44H40CuN2O8
Molecular Weight788.36 g/mol
Exact Mass787.21
IUPAC Namecopper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)
SMILESO=C([O-])c1ccccc1C(=O)c1ccccc1.O=C([O-])c1ccccc1C(=O)c1ccccc1.OCCCc1ccccn1.OCCCc1ccccn1.[Cu+2]
InChIInChI=1S/2C14H10O3.2C8H11NO.Cu/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*10-7-3-5-8-4-1-2-6-9-8;/h2*1-9H,(H,16,17);2*1-2,4,6,10H,3,5,7H2;/q;;;;+2/p-2
InChIKeyKDGDEULIHHYPIG-UHFFFAOYSA-L
XLogP4.57
TPSA180.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.36
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)?
The IUPAC name of copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol) (CID 139041704) is copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol).
What is the SMILES notation for copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)?
The canonical SMILES for copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol) is O=C([O-])c1ccccc1C(=O)c1ccccc1.O=C([O-])c1ccccc1C(=O)c1ccccc1.OCCCc1ccccn1.OCCCc1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)?
The InChIKey is KDGDEULIHHYPIG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O3.2C8H11NO.Cu/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*10-7-3-5-8-4-1-2-6-9-8;/h2*1-9H,(H,16,17);2*1-2,4,6,10H,3,5,7H2;/q;;;;+2/p-2.
What are the key properties of copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol)?
copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol) has a molecular weight of 788.36 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-benzoylbenzoate);bis(3-pyridin-2-ylpropan-1-ol) is sourced from PubChem (CID 139041704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).