zinc;1,10-phenanthroline;dibenzoate

C26H18N2O4Zn — CID 139069326

IUPACzinc;1,10-phenanthroline;dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C7H6O2.Zn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)6-4-2-1-3-5-6;/h1-8H;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyXNHQUQAPFZEORZ-UHFFFAOYSA-L
MW487.83 g/mol
LogP2.88
Rot. Bonds2

About zinc;1,10-phenanthroline;dibenzoate

zinc;1,10-phenanthroline;dibenzoate (PubChem CID 139069326) has the molecular formula C26H18N2O4Zn and a molecular weight of 487.83 g/mol. Its IUPAC name is zinc;1,10-phenanthroline;dibenzoate.

Molecular Properties

Compound Namezinc;1,10-phenanthroline;dibenzoate
PubChem CID139069326
Molecular FormulaC26H18N2O4Zn
Molecular Weight487.83 g/mol
Exact Mass486.06
IUPAC Namezinc;1,10-phenanthroline;dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C7H6O2.Zn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)6-4-2-1-3-5-6;/h1-8H;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyXNHQUQAPFZEORZ-UHFFFAOYSA-L
XLogP2.88
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze zinc;1,10-phenanthroline;dibenzoate 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 zinc;1,10-phenanthroline;dibenzoate?
The IUPAC name of zinc;1,10-phenanthroline;dibenzoate (CID 139069326) is zinc;1,10-phenanthroline;dibenzoate.
What is the SMILES notation for zinc;1,10-phenanthroline;dibenzoate?
The canonical SMILES for zinc;1,10-phenanthroline;dibenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;1,10-phenanthroline;dibenzoate?
The InChIKey is XNHQUQAPFZEORZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.2C7H6O2.Zn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)6-4-2-1-3-5-6;/h1-8H;2*1-5H,(H,8,9);/q;;;+2/p-2.
What are the key properties of zinc;1,10-phenanthroline;dibenzoate?
zinc;1,10-phenanthroline;dibenzoate has a molecular weight of 487.83 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,10-phenanthroline;dibenzoate is sourced from PubChem (CID 139069326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).