2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide

C40H26N8O6 — CID 135928290

About 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide

2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide (PubChem CID 135928290) has the molecular formula C40H26N8O6 and a molecular weight of 714.70 g/mol. Its IUPAC name is 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide
• PubChem CID: 135928290
• Molecular Formula: C40H26N8O6
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.20
• IUPAC Name: 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(NC(=O)c7ccccc7[N+](=O)[O-])cc6)[nH]c5c4)ccc3[nH]2)cc1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C40H26N8O6/c49-39(29-5-1-3-7-35(29)47(51)52)41-27-15-9-23(10-16-27)37-43-31-19-13-25(21-33(31)45-37)26-14-20-32-34(22-26)46-38(44-32)24-11-17-28(18-12-24)42-40(50)30-6-2-4-8-36(30)48(53)54/h1-22H,(H,41,49)(H,42,50)(H,43,45)(H,44,46)
• InChIKey: XAZPHBWQVJWRMD-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 201.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide?

The IUPAC name of 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide (CID 135928290) is 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide.

What is the SMILES notation for 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide?

The canonical SMILES for 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide is O=C(Nc1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(NC(=O)c7ccccc7[N+](=O)[O-])cc6)[nH]c5c4)ccc3[nH]2)cc1)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide?

The InChIKey is XAZPHBWQVJWRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N8O6/c49-39(29-5-1-3-7-35(29)47(51)52)41-27-15-9-23(10-16-27)37-43-31-19-13-25(21-33(31)45-37)26-14-20-32-34(22-26)46-38(44-32)24-11-17-28(18-12-24)42-40(50)30-6-2-4-8-36(30)48(53)54/h1-22H,(H,41,49)(H,42,50)(H,43,45)(H,44,46).

What are the key properties of 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide?

2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide has a molecular weight of 714.70 g/mol, XLogP of 8.76, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 135928290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).