zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)

C60H54N4O2Zn — CID 139041400

IUPACzinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)
SMILESCc1cc(-c2nc3ccccc3n2C(C)C)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3n2C(C)C)c([O-])c(C(c2ccccc2)c2ccccc2)c1.[Zn+2]
InChIInChI=1S/2C30H28N2O.Zn/c2*1-20(2)32-27-17-11-10-16-26(27)31-30(32)25-19-21(3)18-24(29(25)33)28(22-12-6-4-7-13-22)23-14-8-5-9-15-23;/h2*4-20,28,33H,1-3H3;/q;;+2/p-2
InChIKeyZBXXQCGZZFBQLK-UHFFFAOYSA-L
MW928.51 g/mol
LogP13.69
Rot. Bonds10

About zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)

zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate) (PubChem CID 139041400) has the molecular formula C60H54N4O2Zn and a molecular weight of 928.51 g/mol. Its IUPAC name is zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate).

Molecular Properties

Compound Namezinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)
PubChem CID139041400
Molecular FormulaC60H54N4O2Zn
Molecular Weight928.51 g/mol
Exact Mass926.35
IUPAC Namezinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)
SMILESCc1cc(-c2nc3ccccc3n2C(C)C)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3n2C(C)C)c([O-])c(C(c2ccccc2)c2ccccc2)c1.[Zn+2]
InChIInChI=1S/2C30H28N2O.Zn/c2*1-20(2)32-27-17-11-10-16-26(27)31-30(32)25-19-21(3)18-24(29(25)33)28(22-12-6-4-7-13-22)23-14-8-5-9-15-23;/h2*4-20,28,33H,1-3H3;/q;;+2/p-2
InChIKeyZBXXQCGZZFBQLK-UHFFFAOYSA-L
XLogP13.69
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.51
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
CID 9961911
2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-[(E)-4-[2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
CID 44319418
Diethyl-[3-(4-{1-[(E)-4-(2-{4-[3-(4-phenyl-piperazin-1-yl)-propoxy]-phenyl}-benzoimidazol-1-yl)-but-2-enyl]-1H-benzoimidazol-2-yl}-phenoxy)-propyl]-amine
CID 44319568
(3-{4-[1-((E)-4-{2-[4-(3-Cyclohexyl-propoxy)-phenyl]-benzoimidazol-1-yl}-but-2-enyl)-1H-benzoimidazol-2-yl]-phenoxy}-propyl)-diethyl-amine
CID 44319612
4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenol
CID 168296536
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
CID 139166817
CID 139166817
6-Butyl-3,9-dimethoxy-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline;6-butyl-3,10-dimethoxy-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline
CID 403466
6-Butyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline-3,9-diol;6-butyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline-3,10-diol
CID 403472
6-Butyl-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-3,10-diol;6-butyl-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-3,9-diol;diiodide
CID 403475
2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)benzene-6-id-1-yl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol;platinum
CID 160792148
2,4-Ditert-butyl-6-[4-[3-(5-methyl-4-phenyl-2-pyridinyl)-5-phenylbenzene-2-id-1-yl]-1-(trifluoromethyl)benzimidazol-2-yl]phenol;platinum
CID 164701419

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)?
The IUPAC name of zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate) (CID 139041400) is zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate).
What is the SMILES notation for zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)?
The canonical SMILES for zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate) is Cc1cc(-c2nc3ccccc3n2C(C)C)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3n2C(C)C)c([O-])c(C(c2ccccc2)c2ccccc2)c1.[Zn+2].
What is the InChIKey of zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)?
The InChIKey is ZBXXQCGZZFBQLK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H28N2O.Zn/c2*1-20(2)32-27-17-11-10-16-26(27)31-30(32)25-19-21(3)18-24(29(25)33)28(22-12-6-4-7-13-22)23-14-8-5-9-15-23;/h2*4-20,28,33H,1-3H3;/q;;+2/p-2.
What are the key properties of zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)?
zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate) has a molecular weight of 928.51 g/mol, XLogP of 13.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate) is sourced from PubChem (CID 139041400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).