dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)

C56H36N8O8Zn2 — CID 139070727

IUPACdizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)
SMILESO=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.[Zn+2].[Zn+2]
InChIInChI=1S/4C14H10N2O2.2Zn/c4*17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;;/h4*1-8H,(H,15,16)(H,17,18);;/q;;;;2*+2/p-4
InChIKeyDMXCPTMVSHJGAL-UHFFFAOYSA-J
MW1079.73 g/mol
LogP6.37
Rot. Bonds8

About dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)

dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate) (PubChem CID 139070727) has the molecular formula C56H36N8O8Zn2 and a molecular weight of 1079.73 g/mol. Its IUPAC name is dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate).

Molecular Properties

Compound Namedizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)
PubChem CID139070727
Molecular FormulaC56H36N8O8Zn2
Molecular Weight1079.73 g/mol
Exact Mass1076.12
IUPAC Namedizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)
SMILESO=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.[Zn+2].[Zn+2]
InChIInChI=1S/4C14H10N2O2.2Zn/c4*17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;;/h4*1-8H,(H,15,16)(H,17,18);;/q;;;;2*+2/p-4
InChIKeyDMXCPTMVSHJGAL-UHFFFAOYSA-J
XLogP6.37
TPSA275.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.73
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Bis[2-(1H-benzimidazol-2-yl)benzoato]copper(II) dihydrate
CID 139079469
2-Methyl-1H-benzimidazol-3-ium 2-carboxybenzoate
CID 139082098
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
CID 139144716
bis(1H-benzimidazol-3-ium-2-amine);phthalate
CID 139147485
benzene-1,2,4,5-tetracarboxylate;tetrakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);bis(cobalt(2+))
CID 139195075
bis[2'2-(1,2-ethanediyl)bis(1H-benzimidazole)]-dicadmium(II) di(2-benzoate-acetate)
CID 139207365
bis[2'2-(1,2-ethanediyl)bis(1H-benzimidazole)]-dizinc(II) di(2-benzoate-acetate)
CID 139207403
bis[2'2-(1,4-butanediyl)bis(3H-benzimidazolium)] bis[di(2-carboxy-benzoate)] dihydrate
CID 139207426
bis(2-(1H-benzimidazol-2-yl)benzoate);cadmium(2+);1,10-phenanthroline
CID 168344239
ZINC 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoic acid
CID 172677566
2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid
CID 10305749

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)?
The IUPAC name of dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate) (CID 139070727) is dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate).
What is the SMILES notation for dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)?
The canonical SMILES for dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate) is O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.O=C([O-])c1ccccc1-c1nc2ccccc2[nH]1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)?
The InChIKey is DMXCPTMVSHJGAL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H10N2O2.2Zn/c4*17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;;/h4*1-8H,(H,15,16)(H,17,18);;/q;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate)?
dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate) has a molecular weight of 1079.73 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(2-(1H-benzimidazol-2-yl)benzoate) is sourced from PubChem (CID 139070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).