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

C46H42Cd2N6O8 — CID 139165755

IUPACbis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CO.CO.[Cd+2].[Cd+2].[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C20H15N3O.2C2H4O2.2CH4O.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;2*1-2;;/h2*1-13,24H,(H,22,23);2*1H3,(H,3,4);2*2H,1H3;;/q;;;;;;2*+2/p-4/b2*21-13+;;;;;;
InChIKeyMOBZEFCWIOBOMH-GROHGUISSA-J
MW1031.70 g/mol
LogP4.83
Rot. Bonds6

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

bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate (PubChem CID 139165755) has the molecular formula C46H42Cd2N6O8 and a molecular weight of 1031.70 g/mol. Its IUPAC name is bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate.

Molecular Properties

Compound Namebis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate
PubChem CID139165755
Molecular FormulaC46H42Cd2N6O8
Molecular Weight1031.70 g/mol
Exact Mass1034.11
IUPAC Namebis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CO.CO.[Cd+2].[Cd+2].[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C20H15N3O.2C2H4O2.2CH4O.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;2*1-2;;/h2*1-13,24H,(H,22,23);2*1H3,(H,3,4);2*2H,1H3;;/q;;;;;;2*+2/p-4/b2*21-13+;;;;;;
InChIKeyMOBZEFCWIOBOMH-GROHGUISSA-J
XLogP4.83
TPSA248.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.70
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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
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
dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate
CID 139163840
bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));diacetate
CID 139165754
Dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate
CID 139199115

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate?
The IUPAC name of bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate (CID 139165755) is bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate.
What is the SMILES notation for bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate?
The canonical SMILES for bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate is CC(=O)[O-].CC(=O)[O-].CO.CO.[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+));methanol;diacetate?
The InChIKey is MOBZEFCWIOBOMH-GROHGUISSA-J. The full InChI is InChI=1S/2C20H15N3O.2C2H4O2.2CH4O.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;2*1-2;;/h2*1-13,24H,(H,22,23);2*1H3,(H,3,4);2*2H,1H3;;/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+));methanol;diacetate?
bis(2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]phenolate);bis(cadmium(2+));methanol;diacetate has a molecular weight of 1031.70 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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+));methanol;diacetate is sourced from PubChem (CID 139165755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).