dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate

C52H38N6O6Zn2 — CID 139163840

IUPACdizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[Zn+2].[Zn+2]
InChIInChI=1S/2C24H17N3O.2C2H4O2.2Zn/c2*28-23-14-13-16-7-1-2-8-17(16)19(23)15-25-20-10-4-3-9-18(20)24-26-21-11-5-6-12-22(21)27-24;2*1-2(3)4;;/h2*1-15,28H,(H,26,27);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*25-15+;;;;
InChIKeyGUUCZGNXSSQIJF-UZIXVGQHSA-J
MW973.69 g/mol
LogP7.92
Rot. Bonds6

About dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate

dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate (PubChem CID 139163840) has the molecular formula C52H38N6O6Zn2 and a molecular weight of 973.69 g/mol. Its IUPAC name is dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate.

Molecular Properties

Compound Namedizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate
PubChem CID139163840
Molecular FormulaC52H38N6O6Zn2
Molecular Weight973.69 g/mol
Exact Mass970.14
IUPAC Namedizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[Zn+2].[Zn+2]
InChIInChI=1S/2C24H17N3O.2C2H4O2.2Zn/c2*28-23-14-13-16-7-1-2-8-17(16)19(23)15-25-20-10-4-3-9-18(20)24-26-21-11-5-6-12-22(21)27-24;2*1-2(3)4;;/h2*1-15,28H,(H,26,27);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*25-15+;;;;
InChIKeyGUUCZGNXSSQIJF-UZIXVGQHSA-J
XLogP7.92
TPSA208.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.69
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-({[2-(1H-benzimidazol-2-yl)phenyl]imino}methyl)-2-naphthol
CID 1207297
(Cu(BzL)2).4CH3CN
CID 139152325
(Zn(L(BzL)2).2CH3CN
CID 139152326
dicopper;bis(1-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
CID 139159468
2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))
CID 139161574
bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate
CID 139165754
bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate
CID 139165755
Dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate
CID 139167339
Dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
CID 139198936
Beryllium bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)
CID 57621813
11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene
CID 58886970
2-[4-[6-(2,6-diphenylphenyl)-2-pyridinyl]-1H-benzimidazol-2-yl]-5,6-dihydrobenzo[h]quinolin-10-ol
CID 171734185

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate?
The IUPAC name of dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate (CID 139163840) is dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate.
What is the SMILES notation for dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate?
The canonical SMILES for dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate is CC(=O)[O-].CC(=O)[O-].[O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate?
The InChIKey is GUUCZGNXSSQIJF-UZIXVGQHSA-J. The full InChI is InChI=1S/2C24H17N3O.2C2H4O2.2Zn/c2*28-23-14-13-16-7-1-2-8-17(16)19(23)15-25-20-10-4-3-9-18(20)24-26-21-11-5-6-12-22(21)27-24;2*1-2(3)4;;/h2*1-15,28H,(H,26,27);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*25-15+;;;;.
What are the key properties of dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate?
dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate has a molecular weight of 973.69 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate is sourced from PubChem (CID 139163840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).