tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)

C90H72Fe4N12O24 — CID 139185610

IUPACtetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N\[C@H](C[O-])c2ccccc2)c1.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/6C15H13N2O4.4Fe/c6*18-10-14(11-4-2-1-3-5-11)16-9-12-8-13(17(20)21)6-7-15(12)19;;;;/h6*1-9,14,19H,10H2;;;;/q6*-1;4*+3/p-6/b5*16-9+;16-9-;;;;/t6*14-;;;;/m111111..../s1
InChIKeyCGPLJVXJDAHGII-JDHNFKGESA-H
MW1929.01 g/mol
LogP7.12
Rot. Bonds30

About tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)

tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate) (PubChem CID 139185610) has the molecular formula C90H72Fe4N12O24 and a molecular weight of 1929.01 g/mol. Its IUPAC name is tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate).

Molecular Properties

Compound Nametetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
PubChem CID139185610
Molecular FormulaC90H72Fe4N12O24
Molecular Weight1929.01 g/mol
Exact Mass1928.22
IUPAC Nametetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N\[C@H](C[O-])c2ccccc2)c1.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/6C15H13N2O4.4Fe/c6*18-10-14(11-4-2-1-3-5-11)16-9-12-8-13(17(20)21)6-7-15(12)19;;;;/h6*1-9,14,19H,10H2;;;;/q6*-1;4*+3/p-6/b5*16-9+;16-9-;;;;/t6*14-;;;;/m111111..../s1
InChIKeyCGPLJVXJDAHGII-JDHNFKGESA-H
XLogP7.12
TPSA609.72 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.01
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
CID 7610190
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291

Frequently Asked Questions

What is the IUPAC name of tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)?
The IUPAC name of tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate) (CID 139185610) is tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate).
What is the SMILES notation for tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)?
The canonical SMILES for tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate) is O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/[C@H](C[O-])c2ccccc2)c1.O=[N+]([O-])c1ccc([O-])c(/C=N\[C@H](C[O-])c2ccccc2)c1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)?
The InChIKey is CGPLJVXJDAHGII-JDHNFKGESA-H. The full InChI is InChI=1S/6C15H13N2O4.4Fe/c6*18-10-14(11-4-2-1-3-5-11)16-9-12-8-13(17(20)21)6-7-15(12)19;;;;/h6*1-9,14,19H,10H2;;;;/q6*-1;4*+3/p-6/b5*16-9+;16-9-;;;;/t6*14-;;;;/m111111..../s1.
What are the key properties of tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)?
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate) has a molecular weight of 1929.01 g/mol, XLogP of 7.12, 30 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate) is sourced from PubChem (CID 139185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).