iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)

C32H20FeN6O6 — CID 139142660

IUPACiron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3cccnc23)c1.O=[N+]([O-])c1ccc([O-])c(C=Nc2cccc3cccnc23)c1.[Fe+2]
InChIInChI=1S/2C16H11N3O3.Fe/c2*20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14;/h2*1-10,20H;/q;;+2/p-2/b18-10+;;
InChIKeySCKPIZMGHTVYSX-LCCCTGDHSA-L
MW640.39 g/mol
LogP5.93
Rot. Bonds6

About iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)

iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate) (PubChem CID 139142660) has the molecular formula C32H20FeN6O6 and a molecular weight of 640.39 g/mol. Its IUPAC name is iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate).

Molecular Properties

Compound Nameiron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
PubChem CID139142660
Molecular FormulaC32H20FeN6O6
Molecular Weight640.39 g/mol
Exact Mass640.08
IUPAC Nameiron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3cccnc23)c1.O=[N+]([O-])c1ccc([O-])c(C=Nc2cccc3cccnc23)c1.[Fe+2]
InChIInChI=1S/2C16H11N3O3.Fe/c2*20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14;/h2*1-10,20H;/q;;+2/p-2/b18-10+;;
InChIKeySCKPIZMGHTVYSX-LCCCTGDHSA-L
XLogP5.93
TPSA182.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.39
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Ethanol;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049829
Acetonitrile;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049830
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
CID 139049831
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
Bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
4-Nitro-2-(quinolin-8-yliminomethyl)-phenol
CID 796535
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Copper bis(2-(quinolin-3-yliminomethyl)phenolate)
CID 139067163
4-Nitro-6-[(8-quinolylamino)methylidene]cyclohexa-2,4-dien-1-one
CID 139079358
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
CID 139162851
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)?
The IUPAC name of iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate) (CID 139142660) is iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate).
What is the SMILES notation for iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)?
The canonical SMILES for iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate) is O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3cccnc23)c1.O=[N+]([O-])c1ccc([O-])c(C=Nc2cccc3cccnc23)c1.[Fe+2].
What is the InChIKey of iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)?
The InChIKey is SCKPIZMGHTVYSX-LCCCTGDHSA-L. The full InChI is InChI=1S/2C16H11N3O3.Fe/c2*20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14;/h2*1-10,20H;/q;;+2/p-2/b18-10+;;.
What are the key properties of iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)?
iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate) has a molecular weight of 640.39 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate) is sourced from PubChem (CID 139142660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).