tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate

C52H34Cl4Mn2N4O9 — CID 139072096

IUPACtetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H5ClO2.2Mn.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-3-1-5(2-4-6)7(9)10;;;/h2*1-8H;4*1-4H,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4
InChIKeyJHYLBMBQFTUCLM-UHFFFAOYSA-J
MW1110.55 g/mol
LogP7.55
Rot. Bonds4

About tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate

tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate (PubChem CID 139072096) has the molecular formula C52H34Cl4Mn2N4O9 and a molecular weight of 1110.55 g/mol. Its IUPAC name is tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Nametetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate
PubChem CID139072096
Molecular FormulaC52H34Cl4Mn2N4O9
Molecular Weight1110.55 g/mol
Exact Mass1107.98
IUPAC Nametetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H5ClO2.2Mn.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-3-1-5(2-4-6)7(9)10;;;/h2*1-8H;4*1-4H,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4
InChIKeyJHYLBMBQFTUCLM-UHFFFAOYSA-J
XLogP7.55
TPSA243.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.55
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);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

tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
bis(mu-3,5-dichloro-2-oxidobenzoato)-kappa^3^O^1^,O^2^:O^2^; kappa^3^O^2^:O^1^,O^2^-bis[(3,5-dichloro-2-hydroxybenzoic acid-kappaO^1^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139061303
bis(mu(2)-2-Chlorobenzoato-O,O,O')-bis(mu(2)-2-chlorobenzoato-O,O')-bis(2-chlorobenzoato-O,O')-bis(2,2'-bipyridyl)di-dysprosium(iii)
CID 139063981
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Bis(4-carboxybenzenesulfonato)bis(1,10-phenanthroline)manganese(II)
CID 139067649
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707
Zn(ba)2(phen)
CID 139069326
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate?
The IUPAC name of tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate (CID 139072096) is tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate?
The canonical SMILES for tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate is O.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate?
The InChIKey is JHYLBMBQFTUCLM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C7H5ClO2.2Mn.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-3-1-5(2-4-6)7(9)10;;;/h2*1-8H;4*1-4H,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4.
What are the key properties of tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate?
tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate has a molecular weight of 1110.55 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-chlorobenzoate);bis(manganese(2+));bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139072096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).