bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate

C28H18N4O11Th — CID 139127545

IUPACbis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
SMILESO.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Th+4]
InChIInChI=1S/2C14H8N2O4.3H2O.Th/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;;;;/h2*1-6H,(H,17,18)(H,19,20);3*1H2;/q;;;;;+4/p-4
InChIKeyCIJYNMJKMYNEPB-UHFFFAOYSA-J
MW818.51 g/mol
LogP-3.45
Rot. Bonds4

About bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate

bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate (PubChem CID 139127545) has the molecular formula C28H18N4O11Th and a molecular weight of 818.51 g/mol. Its IUPAC name is bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate.

Molecular Properties

Compound Namebis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
PubChem CID139127545
Molecular FormulaC28H18N4O11Th
Molecular Weight818.51 g/mol
Exact Mass818.14
IUPAC Namebis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
SMILESO.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Th+4]
InChIInChI=1S/2C14H8N2O4.3H2O.Th/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;;;;/h2*1-6H,(H,17,18)(H,19,20);3*1H2;/q;;;;;+4/p-4
InChIKeyCIJYNMJKMYNEPB-UHFFFAOYSA-J
XLogP-3.45
TPSA306.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.51
LogP ≤ 5-3.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate
CID 139148517
bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
CID 139055104
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^,N.N')(dipicolinato-kappa^3^O^2^,N,O^6^)copper(II) trihydrate
CID 139059698
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
Tris(1,10-phenanthrolinium) tris(pyridine-2,6-dicarboxylato)yttriumate dimethyl sulfoxide pentahydrate
CID 139073793
(2,9-Dimethyl-1,10-phenanthroline)(4-hydroxypyridine-2,6-dicarboxylato)copper(II) trihydrate
CID 139076866
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)nickelate(II) trihydrate
CID 139078943
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) trihydrate
CID 139083399
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) tetrahydrate
CID 139083723
Tetrakis(1,10-phenanthroline)-1kappa^4^N,N';3kappa^4^N,N'-bis(mu-pyridine-2,6-dicarboxylato)-1:2kappa^5^O^2^,O^2'^: O^2^,N,O^6^;2:3kappa^5^O^2^,N,O^6^: O^6^,O^6-^-(pyridine-2,6-dicarboxylato)-2kappa^3^O^2^,N,O^6^-1,3-dicopper(II)-2-terbium(III) nitrate tetrahydrate
CID 139084251
Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II) heptahydrate
CID 139085032

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate?
The IUPAC name of bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate (CID 139127545) is bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate.
What is the SMILES notation for bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate?
The canonical SMILES for bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate is O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Th+4].
What is the InChIKey of bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate?
The InChIKey is CIJYNMJKMYNEPB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H8N2O4.3H2O.Th/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;;;;/h2*1-6H,(H,17,18)(H,19,20);3*1H2;/q;;;;;+4/p-4.
What are the key properties of bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate?
bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate has a molecular weight of 818.51 g/mol, XLogP of -3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate is sourced from PubChem (CID 139127545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).