dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)

C50H40N8O8Zn2 — CID 139207403

IUPACdizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)
SMILESO=C([O-])Cc1ccccc1C(=O)[O-].O=C([O-])Cc1ccccc1C(=O)[O-].[Zn+2].[Zn+2].c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H14N4.2C9H8O4.2Zn/c2*1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-8(11)5-6-3-1-2-4-7(6)9(12)13;;/h2*1-8H,9-10H2,(H,17,18)(H,19,20);2*1-4H,5H2,(H,10,11)(H,12,13);;/q;;;;2*+2/p-4
InChIKeySNNAFADYNGAWMC-UHFFFAOYSA-J
MW1011.70 g/mol
LogP3.13
Rot. Bonds12

About dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)

dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate) (PubChem CID 139207403) has the molecular formula C50H40N8O8Zn2 and a molecular weight of 1011.70 g/mol. Its IUPAC name is dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate).

Molecular Properties

Compound Namedizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)
PubChem CID139207403
Molecular FormulaC50H40N8O8Zn2
Molecular Weight1011.70 g/mol
Exact Mass1008.16
IUPAC Namedizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)
SMILESO=C([O-])Cc1ccccc1C(=O)[O-].O=C([O-])Cc1ccccc1C(=O)[O-].[Zn+2].[Zn+2].c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H14N4.2C9H8O4.2Zn/c2*1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-8(11)5-6-3-1-2-4-7(6)9(12)13;;/h2*1-8H,9-10H2,(H,17,18)(H,19,20);2*1-4H,5H2,(H,10,11)(H,12,13);;/q;;;;2*+2/p-4
InChIKeySNNAFADYNGAWMC-UHFFFAOYSA-J
XLogP3.13
TPSA275.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.70
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)?
The IUPAC name of dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate) (CID 139207403) is dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate).
What is the SMILES notation for dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)?
The canonical SMILES for dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate) is O=C([O-])Cc1ccccc1C(=O)[O-].O=C([O-])Cc1ccccc1C(=O)[O-].[Zn+2].[Zn+2].c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)?
The InChIKey is SNNAFADYNGAWMC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H14N4.2C9H8O4.2Zn/c2*1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-8(11)5-6-3-1-2-4-7(6)9(12)13;;/h2*1-8H,9-10H2,(H,17,18)(H,19,20);2*1-4H,5H2,(H,10,11)(H,12,13);;/q;;;;2*+2/p-4.
What are the key properties of dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate)?
dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate) has a molecular weight of 1011.70 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(2-(carboxylatomethyl)benzoate) is sourced from PubChem (CID 139207403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).