copper;bis(3-methylbenzoate);1,10-phenanthroline

C28H22CuN2O4 — CID 139067105

IUPACcopper;bis(3-methylbenzoate);1,10-phenanthroline
SMILESCc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C8H8O2.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-6-3-2-4-7(5-6)8(9)10;/h1-8H;2*2-5H,1H3,(H,9,10);/q;;;+2/p-2
InChIKeyRBBAIRRMZGFMOA-UHFFFAOYSA-L
MW514.04 g/mol
LogP3.50
Rot. Bonds2

About copper;bis(3-methylbenzoate);1,10-phenanthroline

copper;bis(3-methylbenzoate);1,10-phenanthroline (PubChem CID 139067105) has the molecular formula C28H22CuN2O4 and a molecular weight of 514.04 g/mol. Its IUPAC name is copper;bis(3-methylbenzoate);1,10-phenanthroline.

Molecular Properties

Compound Namecopper;bis(3-methylbenzoate);1,10-phenanthroline
PubChem CID139067105
Molecular FormulaC28H22CuN2O4
Molecular Weight514.04 g/mol
Exact Mass513.09
IUPAC Namecopper;bis(3-methylbenzoate);1,10-phenanthroline
SMILESCc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C8H8O2.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-6-3-2-4-7(5-6)8(9)10;/h1-8H;2*2-5H,1H3,(H,9,10);/q;;;+2/p-2
InChIKeyRBBAIRRMZGFMOA-UHFFFAOYSA-L
XLogP3.50
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze copper;bis(3-methylbenzoate);1,10-phenanthroline 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(3-methylbenzoate);1,10-phenanthroline?
The IUPAC name of copper;bis(3-methylbenzoate);1,10-phenanthroline (CID 139067105) is copper;bis(3-methylbenzoate);1,10-phenanthroline.
What is the SMILES notation for copper;bis(3-methylbenzoate);1,10-phenanthroline?
The canonical SMILES for copper;bis(3-methylbenzoate);1,10-phenanthroline is Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(3-methylbenzoate);1,10-phenanthroline?
The InChIKey is RBBAIRRMZGFMOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.2C8H8O2.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-6-3-2-4-7(5-6)8(9)10;/h1-8H;2*2-5H,1H3,(H,9,10);/q;;;+2/p-2.
What are the key properties of copper;bis(3-methylbenzoate);1,10-phenanthroline?
copper;bis(3-methylbenzoate);1,10-phenanthroline has a molecular weight of 514.04 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-methylbenzoate);1,10-phenanthroline is sourced from PubChem (CID 139067105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).