2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole

C32H30N4O2 — CID 25255576

About 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole

2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole (PubChem CID 25255576) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
• PubChem CID: 25255576
• Molecular Formula: C32H30N4O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
• SMILES: c1ccc2[nH]c(-c3ccc(OCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
• InChI: InChI=1S/C32H30N4O2/c1(7-21-37-25-17-13-23(14-18-25)31-33-27-9-3-4-10-28(27)34-31)2-8-22-38-26-19-15-24(16-20-26)32-35-29-11-5-6-12-30(29)36-32/h3-6,9-20H,1-2,7-8,21-22H2,(H,33,34)(H,35,36)
• InChIKey: ZDYRMQAWCRQQMA-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole?

The IUPAC name of 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole (CID 25255576) is 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole.

What is the SMILES notation for 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole?

The canonical SMILES for 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(OCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1.

What is the InChIKey of 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole?

The InChIKey is ZDYRMQAWCRQQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1(7-21-37-25-17-13-23(14-18-25)31-33-27-9-3-4-10-28(27)34-31)2-8-22-38-26-19-15-24(16-20-26)32-35-29-11-5-6-12-30(29)36-32/h3-6,9-20H,1-2,7-8,21-22H2,(H,33,34)(H,35,36).

What are the key properties of 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole?

2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole has a molecular weight of 502.62 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 25255576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).