bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate

C44H34Cd2N6O6 — CID 139165754

IUPACbis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cd+2].[Cd+2].[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C20H15N3O.2C2H4O2.2Cd/c2*24-19-12-6-1-7-14(19)13-21-16-9-3-2-8-15(16)20-22-17-10-4-5-11-18(17)23-20;2*1-2(3)4;;/h2*1-13,24H,(H,22,23);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*21-13+;;;;
InChIKeyVRLAOVZVKUNJMT-IYNRVBQRSA-J
MW967.62 g/mol
LogP5.62
Rot. Bonds6

About bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate

bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate (PubChem CID 139165754) has the molecular formula C44H34Cd2N6O6 and a molecular weight of 967.62 g/mol. Its IUPAC name is bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate.

Molecular Properties

Compound Namebis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate
PubChem CID139165754
Molecular FormulaC44H34Cd2N6O6
Molecular Weight967.62 g/mol
Exact Mass970.06
IUPAC Namebis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cd+2].[Cd+2].[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C20H15N3O.2C2H4O2.2Cd/c2*24-19-12-6-1-7-14(19)13-21-16-9-3-2-8-15(16)20-22-17-10-4-5-11-18(17)23-20;2*1-2(3)4;;/h2*1-13,24H,(H,22,23);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*21-13+;;;;
InChIKeyVRLAOVZVKUNJMT-IYNRVBQRSA-J
XLogP5.62
TPSA208.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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)phenolate);ethanol;iron(3+);nitrate
CID 139128248
tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
CID 139132052
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);cadmium(2+);methanol
CID 139140843
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);cobalt(2+);methanol
CID 139140844
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)
CID 139140845
dicopper;bis(1-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
CID 139159468
dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate
CID 139163840

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate?
The IUPAC name of bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate (CID 139165754) is bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate.
What is the SMILES notation for bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate?
The canonical SMILES for bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate is CC(=O)[O-].CC(=O)[O-].[Cd+2].[Cd+2].[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate?
The InChIKey is VRLAOVZVKUNJMT-IYNRVBQRSA-J. The full InChI is InChI=1S/2C20H15N3O.2C2H4O2.2Cd/c2*24-19-12-6-1-7-14(19)13-21-16-9-3-2-8-15(16)20-22-17-10-4-5-11-18(17)23-20;2*1-2(3)4;;/h2*1-13,24H,(H,22,23);2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*21-13+;;;;.
What are the key properties of bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate?
bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate has a molecular weight of 967.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate is sourced from PubChem (CID 139165754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).