hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)

C66H34F12Gd2N4O12 — CID 139074447

IUPAChexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.[Gd+3].[Gd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H4F2O2.2Gd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-4-1-2-5(7(10)11)6(9)3-4;;/h2*1-8H;6*1-3H,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyFBTWREPFWJHUHA-UHFFFAOYSA-H
MW1617.49 g/mol
LogP7.54
Rot. Bonds6

About hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)

hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline) (PubChem CID 139074447) has the molecular formula C66H34F12Gd2N4O12 and a molecular weight of 1617.49 g/mol. Its IUPAC name is hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline).

Molecular Properties

Compound Namehexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)
PubChem CID139074447
Molecular FormulaC66H34F12Gd2N4O12
Molecular Weight1617.49 g/mol
Exact Mass1618.05
IUPAC Namehexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.[Gd+3].[Gd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H4F2O2.2Gd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-4-1-2-5(7(10)11)6(9)3-4;;/h2*1-8H;6*1-3H,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyFBTWREPFWJHUHA-UHFFFAOYSA-H
XLogP7.54
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.49
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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
1,4-dioxane;bis(dysprosium(3+));bis(1,10-phenanthroline);hexakis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate)
CID 168344302
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
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

Frequently Asked Questions

What is the IUPAC name of hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)?
The IUPAC name of hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline) (CID 139074447) is hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline).
What is the SMILES notation for hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)?
The canonical SMILES for hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline) is O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.O=C([O-])c1ccc(F)cc1F.[Gd+3].[Gd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)?
The InChIKey is FBTWREPFWJHUHA-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C7H4F2O2.2Gd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-4-1-2-5(7(10)11)6(9)3-4;;/h2*1-8H;6*1-3H,(H,10,11);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline)?
hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline) has a molecular weight of 1617.49 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2,4-difluorobenzoate);bis(gadolinium(3+));bis(1,10-phenanthroline) is sourced from PubChem (CID 139074447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).