bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate

C30H30FeN5O7 — CID 139128248

IUPACbis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
SMILESCCO.CCO.O=[N+]([O-])[O-].[Fe+3].[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C13H10N2O.2C2H6O.Fe.NO3/c2*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*1-2-3;;2-1(3)4/h2*1-8,16H,(H,14,15);2*3H,2H2,1H3;;/q;;;;+3;-1/p-2
InChIKeyMHFQHCZXIIMQCN-UHFFFAOYSA-L
MW628.44 g/mol
LogP4.36
Rot. Bonds2

About bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate

bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate (PubChem CID 139128248) has the molecular formula C30H30FeN5O7 and a molecular weight of 628.44 g/mol. Its IUPAC name is bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate.

Molecular Properties

Compound Namebis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
PubChem CID139128248
Molecular FormulaC30H30FeN5O7
Molecular Weight628.44 g/mol
Exact Mass628.15
IUPAC Namebis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
SMILESCCO.CCO.O=[N+]([O-])[O-].[Fe+3].[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C13H10N2O.2C2H6O.Fe.NO3/c2*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*1-2-3;;2-1(3)4/h2*1-8,16H,(H,14,15);2*3H,2H2,1H3;;/q;;;;+3;-1/p-2
InChIKeyMHFQHCZXIIMQCN-UHFFFAOYSA-L
XLogP4.36
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.44
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

Bis[2-(1H-benzimidazol-2-yl)phenolato]copper(II) dimethylformamide disolvate
CID 139068438
Bis[2-(benzimidazol-2-yl)phenolato-kappa^2^N,O] cobalt(II)
CID 139068471
Bis[2-(2-oxidophenyl)-1H-benzimidazole-kappa^2^N^3^,O]zinc(II) dimethylformamide disolvate
CID 139070314
CID 139070642
CID 139070642
Bis[2-(1H-benzimidazol-2-yl)phenolato-kappa^2^N^3^,O]cobalt(II) dimethylformamide disolvate
CID 139075313
Bis[2-(1H-benzimidazol-2-yl)phenolato]dimethanolmanganese(III) chloride
CID 139078789
zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
CID 139127099
zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)
CID 139127102
tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
CID 139132052
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);cadmium(2+);methanol
CID 139140843
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);cobalt(2+);methanol
CID 139140844
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)
CID 139140845

Frequently Asked Questions

What is the IUPAC name of bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate?
The IUPAC name of bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate (CID 139128248) is bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate.
What is the SMILES notation for bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate?
The canonical SMILES for bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate is CCO.CCO.O=[N+]([O-])[O-].[Fe+3].[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate?
The InChIKey is MHFQHCZXIIMQCN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N2O.2C2H6O.Fe.NO3/c2*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*1-2-3;;2-1(3)4/h2*1-8,16H,(H,14,15);2*3H,2H2,1H3;;/q;;;;+3;-1/p-2.
What are the key properties of bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate?
bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate has a molecular weight of 628.44 g/mol, XLogP of 4.36, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate is sourced from PubChem (CID 139128248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).