zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol

C45H42N4O5Zn — CID 139127099

IUPACzinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
SMILESCO.CO.CO.[O-]c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[O-]c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[Zn+2]
InChIInChI=1S/2C21H16N2O.3CH4O.Zn/c2*24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16;3*1-2;/h2*1-14,24H,(H,22,23);3*2H,1H3;/q;;;;;+2/p-2
InChIKeyOKSRKKPAMYDOSE-UHFFFAOYSA-L
MW784.24 g/mol
LogP7.79
Rot. Bonds6

About zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol

zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol (PubChem CID 139127099) has the molecular formula C45H42N4O5Zn and a molecular weight of 784.24 g/mol. Its IUPAC name is zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol.

Molecular Properties

Compound Namezinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
PubChem CID139127099
Molecular FormulaC45H42N4O5Zn
Molecular Weight784.24 g/mol
Exact Mass782.24
IUPAC Namezinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
SMILESCO.CO.CO.[O-]c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[O-]c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[Zn+2]
InChIInChI=1S/2C21H16N2O.3CH4O.Zn/c2*24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16;3*1-2;/h2*1-14,24H,(H,22,23);3*2H,1H3;/q;;;;;+2/p-2
InChIKeyOKSRKKPAMYDOSE-UHFFFAOYSA-L
XLogP7.79
TPSA164.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.24
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-Bis(4,5-diphenyl-1h-imidazol-2-yl)benzene-1,4-diol
CID 136400672
CID 90996002
CID 90996002
2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol
CID 136863835
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
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
2-(4,5-diethyl-1H-imidazol-2-yl)phenol
CID 139127100
zinc bis(2-(4,5-diethyl-1H-imidazol-2-yl)phenolate)
CID 139127102
bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
CID 139128248

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?
The IUPAC name of zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol (CID 139127099) is zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol.
What is the SMILES notation for zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?
The canonical SMILES for zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol is CO.CO.CO.[O-]c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[O-]c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[Zn+2].
What is the InChIKey of zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?
The InChIKey is OKSRKKPAMYDOSE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H16N2O.3CH4O.Zn/c2*24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16;3*1-2;/h2*1-14,24H,(H,22,23);3*2H,1H3;/q;;;;;+2/p-2.
What are the key properties of zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?
zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol has a molecular weight of 784.24 g/mol, XLogP of 7.79, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol is sourced from PubChem (CID 139127099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).