bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate

C60H74Cl4Fe2N16O22 — CID 139202889

IUPACbis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate
SMILESCN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1[O-])c1nc2ccccc2[nH]1.CN(N=Cc1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1[O-])c1nc2ccccc2[nH]1.CO.CO.C[O-].C[O-].[Fe+3].[Fe+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C28H30N8O.2CH4O.2CH3O.4ClHO4.2Fe/c2*1-28(2,3)20-14-18(16-29-35(4)26-31-21-10-6-7-11-22(21)32-26)25(37)19(15-20)17-30-36(5)27-33-23-12-8-9-13-24(23)34-27;4*1-2;4*2-1(3,4)5;;/h2*6-17,37H,1-5H3,(H,31,32)(H,33,34);2*2H,1H3;2*1H3;4*(H,2,3,4,5);;/q;;;;2*-1;;;;;2*+3/p-4/b29-16+,30-17?;29-16+,30-17+;;;;;;;;;;
InChIKeyZNXSIMGUQNWDEQ-WVOWTLAQSA-J
MW1624.84 g/mol
LogP-13.52
Rot. Bonds12

About bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate

bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate (PubChem CID 139202889) has the molecular formula C60H74Cl4Fe2N16O22 and a molecular weight of 1624.84 g/mol. Its IUPAC name is bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate.

Molecular Properties

Compound Namebis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate
PubChem CID139202889
Molecular FormulaC60H74Cl4Fe2N16O22
Molecular Weight1624.84 g/mol
Exact Mass1622.26
IUPAC Namebis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate
SMILESCN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1[O-])c1nc2ccccc2[nH]1.CN(N=Cc1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1[O-])c1nc2ccccc2[nH]1.CO.CO.C[O-].C[O-].[Fe+3].[Fe+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C28H30N8O.2CH4O.2CH3O.4ClHO4.2Fe/c2*1-28(2,3)20-14-18(16-29-35(4)26-31-21-10-6-7-11-22(21)32-26)25(37)19(15-20)17-30-36(5)27-33-23-12-8-9-13-24(23)34-27;4*1-2;4*2-1(3,4)5;;/h2*6-17,37H,1-5H3,(H,31,32)(H,33,34);2*2H,1H3;2*1H3;4*(H,2,3,4,5);;/q;;;;2*-1;;;;;2*+3/p-4/b29-16+,30-17?;29-16+,30-17+;;;;;;;;;;
InChIKeyZNXSIMGUQNWDEQ-WVOWTLAQSA-J
XLogP-13.52
TPSA681.28 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.84
LogP ≤ 5-13.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate?
The IUPAC name of bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate (CID 139202889) is bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate.
What is the SMILES notation for bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate?
The canonical SMILES for bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate is CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1[O-])c1nc2ccccc2[nH]1.CN(N=Cc1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1[O-])c1nc2ccccc2[nH]1.CO.CO.C[O-].C[O-].[Fe+3].[Fe+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate?
The InChIKey is ZNXSIMGUQNWDEQ-WVOWTLAQSA-J. The full InChI is InChI=1S/2C28H30N8O.2CH4O.2CH3O.4ClHO4.2Fe/c2*1-28(2,3)20-14-18(16-29-35(4)26-31-21-10-6-7-11-22(21)32-26)25(37)19(15-20)17-30-36(5)27-33-23-12-8-9-13-24(23)34-27;4*1-2;4*2-1(3,4)5;;/h2*6-17,37H,1-5H3,(H,31,32)(H,33,34);2*2H,1H3;2*1H3;4*(H,2,3,4,5);;/q;;;;2*-1;;;;;2*+3/p-4/b29-16+,30-17?;29-16+,30-17+;;;;;;;;;;.
What are the key properties of bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate?
bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate has a molecular weight of 1624.84 g/mol, XLogP of -13.52, 12 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate is sourced from PubChem (CID 139202889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).