zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)

C36H26N8O4Zn — CID 139241786

About zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)

zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide) (PubChem CID 139241786) has the molecular formula C36H26N8O4Zn and a molecular weight of 700.05 g/mol. Its IUPAC name is zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide).

Molecular Properties

• Compound Name: zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)
• PubChem CID: 139241786
• Molecular Formula: C36H26N8O4Zn
• Molecular Weight: 700.05 g/mol
• Exact Mass: 698.14
• IUPAC Name: zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)
• SMILES: C/C(=N\NC(=O)c1cc2ccccc2o1)c1nc2ccccc2[n-]1.C/C(=N\NC(=O)c1cc2ccccc2o1)c1nc2ccccc2[n-]1.[Zn+2]
• InChI: InChI=1S/2C18H14N4O2.Zn/c2*1-11(17-19-13-7-3-4-8-14(13)20-17)21-22-18(23)16-10-12-6-2-5-9-15(12)24-16;/h2*2-10H,1H3,(H2,19,20,21,22,23);/q;;+2/p-2
• InChIKey: VSDWKUIQZQHTPL-UHFFFAOYSA-L
• XLogP: 6.18
• TPSA: 163.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.05
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)?

The IUPAC name of zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide) (CID 139241786) is zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide).

What is the SMILES notation for zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)?

The canonical SMILES for zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide) is C/C(=N\NC(=O)c1cc2ccccc2o1)c1nc2ccccc2[n-]1.C/C(=N\NC(=O)c1cc2ccccc2o1)c1nc2ccccc2[n-]1.[Zn+2].

What is the InChIKey of zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)?

The InChIKey is VSDWKUIQZQHTPL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14N4O2.Zn/c2*1-11(17-19-13-7-3-4-8-14(13)20-17)21-22-18(23)16-10-12-6-2-5-9-15(12)24-16;/h2*2-10H,1H3,(H2,19,20,21,22,23);/q;;+2/p-2.

What are the key properties of zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide)?

zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide) has a molecular weight of 700.05 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc bis(N-[(E)-1-(benzimidazol-1-id-2-yl)ethylideneamino]-1-benzofuran-2-carboxamide) is sourced from PubChem (CID 139241786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).