2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C27H27IN6O — CID 10627102

About 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 10627102) has the molecular formula C27H27IN6O and a molecular weight of 582.46 g/mol. Its IUPAC name is 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
• PubChem CID: 10627102
• Molecular Formula: C27H27IN6O
• Molecular Weight: 582.46 g/mol
• Exact Mass: 582.13
• IUPAC Name: 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
• SMILES: CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1[131I]
• InChI: InChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)/i28+4
• InChIKey: UZLHHXZKHRNPOE-PMKPTOLGSA-N
• XLogP: 5.53
• TPSA: 73.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

The IUPAC name of 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 10627102) is 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

What is the SMILES notation for 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

The canonical SMILES for 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1[131I].

What is the InChIKey of 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

The InChIKey is UZLHHXZKHRNPOE-PMKPTOLGSA-N. The full InChI is InChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)/i28+4.

What are the key properties of 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 582.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 10627102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).