4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride

C24H25Cl3N6O — CID 159203040

About 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride

4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride (PubChem CID 159203040) has the molecular formula C24H25Cl3N6O and a molecular weight of 519.86 g/mol. Its IUPAC name is 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride.

Molecular Properties

• Compound Name: 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride
• PubChem CID: 159203040
• Molecular Formula: C24H25Cl3N6O
• Molecular Weight: 519.86 g/mol
• Exact Mass: 518.12
• IUPAC Name: 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride
• SMILES: Cl.Cl.Cl.Oc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCNCC6)cc5[nH]4)cc3[nH]2)cc1
• InChI: InChI=1S/C24H22N6O.3ClH/c31-18-5-1-15(2-6-18)23-26-19-7-3-16(13-21(19)28-23)24-27-20-8-4-17(14-22(20)29-24)30-11-9-25-10-12-30;;;/h1-8,13-14,25,31H,9-12H2,(H,26,28)(H,27,29);3*1H
• InChIKey: HSFOJHWXYUTMNP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 92.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride?

The IUPAC name of 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride (CID 159203040) is 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride.

What is the SMILES notation for 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride?

The canonical SMILES for 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride is Cl.Cl.Cl.Oc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCNCC6)cc5[nH]4)cc3[nH]2)cc1.

What is the InChIKey of 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride?

The InChIKey is HSFOJHWXYUTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O.3ClH/c31-18-5-1-15(2-6-18)23-26-19-7-3-16(13-21(19)28-23)24-27-20-8-4-17(14-22(20)29-24)30-11-9-25-10-12-30;;;/h1-8,13-14,25,31H,9-12H2,(H,26,28)(H,27,29);3*1H.

What are the key properties of 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride?

4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride has a molecular weight of 519.86 g/mol, XLogP of 5.15, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride is sourced from PubChem (CID 159203040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).