hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)

C66H40Cl6Dy2N4O12 — CID 139070496

IUPAChexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H5ClO2.2Dy/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-6-3-1-5(2-4-6)7(9)10;;/h2*1-8H;6*1-4H,(H,9,10);;/q;;;;;;;;2*+3/p-6
InChIKeyXIIIRPCNVDNLGM-UHFFFAOYSA-H
MW1618.78 g/mol
LogP9.79
Rot. Bonds6

About hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)

hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) (PubChem CID 139070496) has the molecular formula C66H40Cl6Dy2N4O12 and a molecular weight of 1618.78 g/mol. Its IUPAC name is hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline).

Molecular Properties

Compound Namehexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)
PubChem CID139070496
Molecular FormulaC66H40Cl6Dy2N4O12
Molecular Weight1618.78 g/mol
Exact Mass1617.94
IUPAC Namehexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H5ClO2.2Dy/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-6-3-1-5(2-4-6)7(9)10;;/h2*1-8H;6*1-4H,(H,9,10);;/q;;;;;;;;2*+3/p-6
InChIKeyXIIIRPCNVDNLGM-UHFFFAOYSA-H
XLogP9.79
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.78
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(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

Related Compounds

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(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
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
mu-Aqua-bis(mu-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)manganese(II)]
CID 139072096
Hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))
CID 139073272
Tetrakis(mu-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-phenanthroline)gadolinium(III)]
CID 139074447

Frequently Asked Questions

What is the IUPAC name of hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
The IUPAC name of hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) (CID 139070496) is hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline).
What is the SMILES notation for hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
The canonical SMILES for hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) is O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
The InChIKey is XIIIRPCNVDNLGM-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C7H5ClO2.2Dy/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-6-3-1-5(2-4-6)7(9)10;;/h2*1-8H;6*1-4H,(H,9,10);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) has a molecular weight of 1618.78 g/mol, XLogP of 9.79, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(4-chlorobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) is sourced from PubChem (CID 139070496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).