bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate

C66H46N4Nd2O12 — CID 139078284

IUPACbis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H6O2.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;6*1-5H,(H,8,9);;/q;;;;;;;;2*+3/p-6
InChIKeyLJEASOFCALWKPL-UHFFFAOYSA-H
MW1375.59 g/mol
LogP5.87
Rot. Bonds6

About bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate

bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate (PubChem CID 139078284) has the molecular formula C66H46N4Nd2O12 and a molecular weight of 1375.59 g/mol. Its IUPAC name is bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate.

Molecular Properties

Compound Namebis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate
PubChem CID139078284
Molecular FormulaC66H46N4Nd2O12
Molecular Weight1375.59 g/mol
Exact Mass1370.13
IUPAC Namebis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H6O2.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;6*1-5H,(H,8,9);;/q;;;;;;;;2*+3/p-6
InChIKeyLJEASOFCALWKPL-UHFFFAOYSA-H
XLogP5.87
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate 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(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
Vanadium phenanthrolinate
CID 129794847
Cobalt(II) phenanthroline-benzoate
CID 129865376
tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
di-mu-methacrylato-O:O'-bis[(1,10-phenanthroline-N,N')bis(methacrylato-O,O') ytterbium(III)]
CID 139056763
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
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
tris(dibenzoylmethanido)(o-phenanthroline)europium(III)
CID 139065699
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

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate?
The IUPAC name of bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate (CID 139078284) is bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate.
What is the SMILES notation for bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate?
The canonical SMILES for bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate?
The InChIKey is LJEASOFCALWKPL-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C7H6O2.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;6*1-5H,(H,8,9);;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate?
bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate has a molecular weight of 1375.59 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(neodymium(3+));bis(1,10-phenanthroline);hexabenzoate is sourced from PubChem (CID 139078284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).