hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)

C66H34Dy2N16O36 — CID 139080322

IUPAChexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H4N2O6.2Dy/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h2*1-8H;6*1-3H,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyITCFQBFXBWVKAU-UHFFFAOYSA-H
MW1952.07 g/mol
LogP4.76
Rot. Bonds18

About hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)

hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) (PubChem CID 139080322) has the molecular formula C66H34Dy2N16O36 and a molecular weight of 1952.07 g/mol. Its IUPAC name is hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline).

Molecular Properties

Compound Namehexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)
PubChem CID139080322
Molecular FormulaC66H34Dy2N16O36
Molecular Weight1952.07 g/mol
Exact Mass1953.99
IUPAC Namehexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H4N2O6.2Dy/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h2*1-8H;6*1-3H,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyITCFQBFXBWVKAU-UHFFFAOYSA-H
XLogP4.76
TPSA810.02 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001952.07
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
CID 139168133
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
Tryptaminium 3,5-dinitrobenzoate-quinoline-water (3/3/2/2)
CID 139062345
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(hydrogen 5-nitroisophthalato)(1,10-phenanthroline)lead(II) monohydrate
CID 139067011
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
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
Tetrakis(mu-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)dysprosium(III)]
CID 139070496
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(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
The IUPAC name of hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) (CID 139080322) is hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline).
What is the SMILES notation for hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
The canonical SMILES for hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) is O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
The InChIKey is ITCFQBFXBWVKAU-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C7H4N2O6.2Dy/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h2*1-8H;6*1-3H,(H,10,11);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline)?
hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) has a molecular weight of 1952.07 g/mol, XLogP of 4.76, 18 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(3,5-dinitrobenzoate);bis(dysprosium(3+));bis(1,10-phenanthroline) is sourced from PubChem (CID 139080322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).