dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate

C60H66N12O9Zn2 — CID 139068190

IUPACdizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate
SMILESCCO.CCO.CCO.CCO.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.O.[Zn+2].[Zn+2]
InChIInChI=1S/4C13H11N3O.4C2H6O.H2O.2Zn/c4*14-8-5-6-9(12(17)7-8)13-15-10-3-1-2-4-11(10)16-13;4*1-2-3;;;/h4*1-7,17H,14H2,(H,15,16);4*3H,2H2,1H3;1H2;;/q;;;;;;;;;2*+2/p-4
InChIKeyBMEATEXTBRVFQU-UHFFFAOYSA-J
MW1230.04 g/mol
LogP6.71
Rot. Bonds4

About dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate

dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate (PubChem CID 139068190) has the molecular formula C60H66N12O9Zn2 and a molecular weight of 1230.04 g/mol. Its IUPAC name is dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate.

Molecular Properties

Compound Namedizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate
PubChem CID139068190
Molecular FormulaC60H66N12O9Zn2
Molecular Weight1230.04 g/mol
Exact Mass1226.37
IUPAC Namedizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate
SMILESCCO.CCO.CCO.CCO.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.O.[Zn+2].[Zn+2]
InChIInChI=1S/4C13H11N3O.4C2H6O.H2O.2Zn/c4*14-8-5-6-9(12(17)7-8)13-15-10-3-1-2-4-11(10)16-13;4*1-2-3;;;/h4*1-7,17H,14H2,(H,15,16);4*3H,2H2,1H3;1H2;;/q;;;;;;;;;2*+2/p-4
InChIKeyBMEATEXTBRVFQU-UHFFFAOYSA-J
XLogP6.71
TPSA423.46 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.04
LogP ≤ 56.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)
CID 139041399
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
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
Bis[2-(1H-benzimidazol-2-yl)-4-bromophenolato-kappa^2^N^3^,O]cobalt(II)
CID 139087006
bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
CID 139128248
tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
CID 139132052
beryllium bis(2-(1H-benzimidazol-3-ium-2-yl)phenolate)
CID 168337838
2-(1H-benzimidazol-2-yl)-5-[[7,11-bis[4-(1H-benzimidazol-2-yl)-3-hydroxyanilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenol
CID 16210485
Magnesium bis(2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate)
CID 140661109

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate?
The IUPAC name of dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate (CID 139068190) is dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate.
What is the SMILES notation for dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate?
The canonical SMILES for dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate is CCO.CCO.CCO.CCO.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.Nc1ccc(-c2nc3ccccc3[nH]2)c([O-])c1.O.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate?
The InChIKey is BMEATEXTBRVFQU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C13H11N3O.4C2H6O.H2O.2Zn/c4*14-8-5-6-9(12(17)7-8)13-15-10-3-1-2-4-11(10)16-13;4*1-2-3;;;/h4*1-7,17H,14H2,(H,15,16);4*3H,2H2,1H3;1H2;;/q;;;;;;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate?
dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate has a molecular weight of 1230.04 g/mol, XLogP of 6.71, 4 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(5-amino-2-(1H-benzimidazol-2-yl)phenolate);ethanol;hydrate is sourced from PubChem (CID 139068190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).