zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)

C26H30N4O2Zn — CID 139127102

IUPACzinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)
SMILESCCc1nc(-c2ccccc2[O-])[nH]c1CC.CCc1nc(-c2ccccc2[O-])[nH]c1CC.[Zn+2]
InChIInChI=1S/2C13H16N2O.Zn/c2*1-3-10-11(4-2)15-13(14-10)9-7-5-6-8-12(9)16;/h2*5-8,16H,3-4H2,1-2H3,(H,14,15);/q;;+2/p-2
InChIKeyXCQGKPLVEJVUMG-UHFFFAOYSA-L
MW495.94 g/mol
LogP4.55
Rot. Bonds6

About zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)

zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate) (PubChem CID 139127102) has the molecular formula C26H30N4O2Zn and a molecular weight of 495.94 g/mol. Its IUPAC name is zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate).

Molecular Properties

Compound Namezinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)
PubChem CID139127102
Molecular FormulaC26H30N4O2Zn
Molecular Weight495.94 g/mol
Exact Mass494.17
IUPAC Namezinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)
SMILESCCc1nc(-c2ccccc2[O-])[nH]c1CC.CCc1nc(-c2ccccc2[O-])[nH]c1CC.[Zn+2]
InChIInChI=1S/2C13H16N2O.Zn/c2*1-3-10-11(4-2)15-13(14-10)9-7-5-6-8-12(9)16;/h2*5-8,16H,3-4H2,1-2H3,(H,14,15);/q;;+2/p-2
InChIKeyXCQGKPLVEJVUMG-UHFFFAOYSA-L
XLogP4.55
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(4,5-diphenyl-1h-imidazol-2-yl)phenoxy)cobalt
CID 137797695
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-imidazol-2-yl)phenolato-kappa^2^N,O]zinc(II) methanol solvate
CID 139070671
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
2-(4,5-diethyl-1H-imidazol-2-yl)phenol
CID 139127100
bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
CID 139128248
(Cu(BzL)2).4CH3CN
CID 139152325

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)?
The IUPAC name of zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate) (CID 139127102) is zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate).
What is the SMILES notation for zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)?
The canonical SMILES for zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate) is CCc1nc(-c2ccccc2[O-])[nH]c1CC.CCc1nc(-c2ccccc2[O-])[nH]c1CC.[Zn+2].
What is the InChIKey of zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)?
The InChIKey is XCQGKPLVEJVUMG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H16N2O.Zn/c2*1-3-10-11(4-2)15-13(14-10)9-7-5-6-8-12(9)16;/h2*5-8,16H,3-4H2,1-2H3,(H,14,15);/q;;+2/p-2.
What are the key properties of zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)?
zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate) has a molecular weight of 495.94 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate) is sourced from PubChem (CID 139127102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).