lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate

C21H18N2O5Pb — CID 139077114

IUPAClead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
SMILESCC(=O)[O-].O.O=C([O-])c1ccccc1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H6O2.C2H4O2.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;1-2(3)4;;/h1-8H;1-5H,(H,8,9);1H3,(H,3,4);1H2;/q;;;;+2/p-2
InChIKeyKMUCWZLOVWGDEO-UHFFFAOYSA-L
MW585.58 g/mol
LogP0.38
Rot. Bonds1

About lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate

lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate (PubChem CID 139077114) has the molecular formula C21H18N2O5Pb and a molecular weight of 585.58 g/mol. Its IUPAC name is lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate.

Molecular Properties

Compound Namelead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
PubChem CID139077114
Molecular FormulaC21H18N2O5Pb
Molecular Weight585.58 g/mol
Exact Mass586.10
IUPAC Namelead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
SMILESCC(=O)[O-].O.O=C([O-])c1ccccc1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H6O2.C2H4O2.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;1-2(3)4;;/h1-8H;1-5H,(H,8,9);1H3,(H,3,4);1H2;/q;;;;+2/p-2
InChIKeyKMUCWZLOVWGDEO-UHFFFAOYSA-L
XLogP0.38
TPSA137.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate with MolForge

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

Launch Full Analysis

Related Compounds

lead(2+);1,10-phenanthroline;benzoate;nitrate;hydrate
CID 139083398
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
europium(3+);tris((E)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline
CID 131675766
copper;bis(2-methylbenzoate);1,10-phenanthroline
CID 139081296
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
copper;quinolin-8-ol;diacetate
CID 161290532
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
manganese(2+);bis((Z)-4-oxopent-2-en-2-olate);1,10-phenanthroline
CID 139086176
benzoate tetrahydrate
CID 18510013

Frequently Asked Questions

What is the IUPAC name of lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate?
The IUPAC name of lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate (CID 139077114) is lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate.
What is the SMILES notation for lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate?
The canonical SMILES for lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate is CC(=O)[O-].O.O=C([O-])c1ccccc1.[Pb+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate?
The InChIKey is KMUCWZLOVWGDEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C7H6O2.C2H4O2.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;1-2(3)4;;/h1-8H;1-5H,(H,8,9);1H3,(H,3,4);1H2;/q;;;;+2/p-2.
What are the key properties of lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate?
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate has a molecular weight of 585.58 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate is sourced from PubChem (CID 139077114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).