zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)

C46H42N4O8Zn — CID 139071616

IUPACzinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)
SMILESCc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C8H8O2.2C7H6N2.Zn/c4*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;/h4*2-5H,1H3,(H,9,10);2*1-5H,(H,8,9);/q;;;;;;+2/p-2
InChIKeyRAGDVUVTOZOUOO-UHFFFAOYSA-L
MW844.25 g/mol
LogP7.23
Rot. Bonds4

About zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)

zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid) (PubChem CID 139071616) has the molecular formula C46H42N4O8Zn and a molecular weight of 844.25 g/mol. Its IUPAC name is zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid).

Molecular Properties

Compound Namezinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)
PubChem CID139071616
Molecular FormulaC46H42N4O8Zn
Molecular Weight844.25 g/mol
Exact Mass842.23
IUPAC Namezinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)
SMILESCc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C8H8O2.2C7H6N2.Zn/c4*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;/h4*2-5H,1H3,(H,9,10);2*1-5H,(H,8,9);/q;;;;;;+2/p-2
InChIKeyRAGDVUVTOZOUOO-UHFFFAOYSA-L
XLogP7.23
TPSA212.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.25
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-Benzoimidazol-2-YL)-benzoic acid hydrochloride
CID 12004586
4-[[3-(1H-benzimidazol-2-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 44408145
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
CID 136224217
4-(1h-Benzimidazol-2-yl)benzoic acid
CID 759419
6,6'-bis[2-(4-carboxyphenyl)-1H-benzimidazole]
CID 1211927
4-[[1-(2-Pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 118725748
4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazono]methyl]benzoic acid
CID 71594335
4-[[(3S)-3-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 45784228
4-[[(1-Methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid
CID 99779407
2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 20604660
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 158302300
4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid
CID 166041583

Frequently Asked Questions

What is the IUPAC name of zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)?
The IUPAC name of zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid) (CID 139071616) is zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid).
What is the SMILES notation for zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)?
The canonical SMILES for zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid) is Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)?
The InChIKey is RAGDVUVTOZOUOO-UHFFFAOYSA-L. The full InChI is InChI=1S/4C8H8O2.2C7H6N2.Zn/c4*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;/h4*2-5H,1H3,(H,9,10);2*1-5H,(H,8,9);/q;;;;;;+2/p-2.
What are the key properties of zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid)?
zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid) has a molecular weight of 844.25 g/mol, XLogP of 7.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(1H-benzimidazole);bis(4-methylbenzoate);bis(4-methylbenzoic acid) is sourced from PubChem (CID 139071616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).