dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate

C108H88Cl4Fe12N8O56 — CID 139135522

IUPACdodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate
SMILESO=C(/C=C(/[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/4C13H10N2O2.8C7H6O2.4ClHO4.12Fe.12H2O.4O/c4*16-12(10-5-1-3-7-14-10)9-13(17)11-6-2-4-8-15-11;8*8-7(9)6-4-2-1-3-5-6;4*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*1-9,16H;8*1-5H,(H,8,9);4*(H,2,3,4,5);;;;;;;;;;;;;12*1H2;;;;/q;;;;;;;;;;;;;;;;12*+3;;;;;;;;;;;;;4*-2/p-28/b2*12-9+;2*12-9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOLXIBDBMTMIBQP-YTEFICNESA-A
MW3205.84 g/mol
LogP-17.01
Rot. Bonds20

About dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate

dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate (PubChem CID 139135522) has the molecular formula C108H88Cl4Fe12N8O56 and a molecular weight of 3205.84 g/mol. Its IUPAC name is dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate.

Molecular Properties

Compound Namedodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate
PubChem CID139135522
Molecular FormulaC108H88Cl4Fe12N8O56
Molecular Weight3205.84 g/mol
Exact Mass3203.52
IUPAC Namedodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate
SMILESO=C(/C=C(/[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/4C13H10N2O2.8C7H6O2.4ClHO4.12Fe.12H2O.4O/c4*16-12(10-5-1-3-7-14-10)9-13(17)11-6-2-4-8-15-11;8*8-7(9)6-4-2-1-3-5-6;4*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*1-9,16H;8*1-5H,(H,8,9);4*(H,2,3,4,5);;;;;;;;;;;;;12*1H2;;;;/q;;;;;;;;;;;;;;;;12*+3;;;;;;;;;;;;;4*-2/p-28/b2*12-9+;2*12-9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOLXIBDBMTMIBQP-YTEFICNESA-A
XLogP-17.01
TPSA1427.64 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds20
Heavy Atoms188
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003205.84
LogP ≤ 5-17.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

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Frequently Asked Questions

What is the IUPAC name of dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate?
The IUPAC name of dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate (CID 139135522) is dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate.
What is the SMILES notation for dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate?
The canonical SMILES for dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate is O=C(/C=C(/[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C(/C=C(\[O-])c1ccccn1)c1ccccn1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate?
The InChIKey is OLXIBDBMTMIBQP-YTEFICNESA-A. The full InChI is InChI=1S/4C13H10N2O2.8C7H6O2.4ClHO4.12Fe.12H2O.4O/c4*16-12(10-5-1-3-7-14-10)9-13(17)11-6-2-4-8-15-11;8*8-7(9)6-4-2-1-3-5-6;4*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*1-9,16H;8*1-5H,(H,8,9);4*(H,2,3,4,5);;;;;;;;;;;;;12*1H2;;;;/q;;;;;;;;;;;;;;;;12*+3;;;;;;;;;;;;;4*-2/p-28/b2*12-9+;2*12-9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate?
dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate has a molecular weight of 3205.84 g/mol, XLogP of -17.01, 20 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate is sourced from PubChem (CID 139135522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).