benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate

C50H38FeN6O18 — CID 139061392

IUPACbenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate
SMILESO.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].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.2C10H6O8.Fe.2H2O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;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);;2*1H2/q;;;;;+2;;/p-2
InChIKeyQMXILCSWNXDHPL-UHFFFAOYSA-L
MW1066.72 g/mol
LogP3.07
Rot. Bonds11

About benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate

benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate (PubChem CID 139061392) has the molecular formula C50H38FeN6O18 and a molecular weight of 1066.72 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate.

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate
PubChem CID139061392
Molecular FormulaC50H38FeN6O18
Molecular Weight1066.72 g/mol
Exact Mass1066.16
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate
SMILESO.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].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.2C10H6O8.Fe.2H2O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;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);;2*1H2/q;;;;;+2;;/p-2
InChIKeyQMXILCSWNXDHPL-UHFFFAOYSA-L
XLogP3.07
TPSA444.40 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.72
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate 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

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
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;tetrachlorohafnium;chloride
CID 160136264
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 169055341
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
CID 169055346
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
CID 139063824
(2,2'-Bipyridine)bis(hydrogen isophthalato)zinc(II)
CID 139067301
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
CID 139068048
2,5-Dibenzoylterephthalic acid pyridine tetrasolvate
CID 139070460

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate (CID 139061392) is benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate.
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate is O.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].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate?
The InChIKey is QMXILCSWNXDHPL-UHFFFAOYSA-L. The full InChI is InChI=1S/3C10H8N2.2C10H6O8.Fe.2H2O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;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);;2*1H2/q;;;;;+2;;/p-2.
What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate?
benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate has a molecular weight of 1066.72 g/mol, XLogP of 3.07, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;iron(2+);tris(2-pyridin-2-ylpyridine);dihydrate is sourced from PubChem (CID 139061392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).