iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate

C56H36FeN6O17 — CID 139061391

IUPACiron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C10H6O8.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2
InChIKeySEDOTSXSVLNENG-UHFFFAOYSA-L
MW1120.77 g/mol
LogP5.81
Rot. Bonds8

About iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate

iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate (PubChem CID 139061391) has the molecular formula C56H36FeN6O17 and a molecular weight of 1120.77 g/mol. Its IUPAC name is iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate.

Molecular Properties

Compound Nameiron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
PubChem CID139061391
Molecular FormulaC56H36FeN6O17
Molecular Weight1120.77 g/mol
Exact Mass1120.15
IUPAC Nameiron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C10H6O8.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2
InChIKeySEDOTSXSVLNENG-UHFFFAOYSA-L
XLogP5.81
TPSA412.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001120.77
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 157396727
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
Carbanide;1-(3,5-difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 159556120
Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone)
CID 161234990
Vanadium phenanthrolinate
CID 129794847
Iron(II) tris-(1,10-phenanthrolinate) perchlorate
CID 129849860
Cobalt(II) phenanthroline-benzoate
CID 129865376
(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139044158
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
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(2,2'-bipyridine-kappa^2^N,N')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate-benzene-1,2,4,5-tetracarboxylic acid-water (1/1/2)
CID 139061392

Frequently Asked Questions

What is the IUPAC name of iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
The IUPAC name of iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate (CID 139061391) is iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate.
What is the SMILES notation for iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
The canonical SMILES for iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate is O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
The InChIKey is SEDOTSXSVLNENG-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H8N2.2C10H6O8.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2.
What are the key properties of iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate has a molecular weight of 1120.77 g/mol, XLogP of 5.81, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate is sourced from PubChem (CID 139061391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).