1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole

C41H52N4O2 — CID 155789947

About 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole

1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole (PubChem CID 155789947) has the molecular formula C41H52N4O2 and a molecular weight of 632.89 g/mol. Its IUPAC name is 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole.

Molecular Properties

• Compound Name: 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole
• PubChem CID: 155789947
• Molecular Formula: C41H52N4O2
• Molecular Weight: 632.89 g/mol
• Exact Mass: 632.41
• IUPAC Name: 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole
• SMILES: c1cn(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCCn4ccnc4)cc3)cc2)cn1
• InChI: InChI=1S/C41H52N4O2/c1(5-19-44-21-17-42-30-44)3-7-23-46-38-13-9-34(10-14-38)40(41-36-26-32-25-33(28-36)29-37(41)27-32)35-11-15-39(16-12-35)47-24-8-4-2-6-20-45-22-18-43-31-45/h9-18,21-22,30-33,36-37H,1-8,19-20,23-29H2
• InChIKey: WIWXPXIWKOKHLO-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole?

The IUPAC name of 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole (CID 155789947) is 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole.

What is the SMILES notation for 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole?

The canonical SMILES for 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole is c1cn(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCCn4ccnc4)cc3)cc2)cn1.

What is the InChIKey of 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole?

The InChIKey is WIWXPXIWKOKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O2/c1(5-19-44-21-17-42-30-44)3-7-23-46-38-13-9-34(10-14-38)40(41-36-26-32-25-33(28-36)29-37(41)27-32)35-11-15-39(16-12-35)47-24-8-4-2-6-20-45-22-18-43-31-45/h9-18,21-22,30-33,36-37H,1-8,19-20,23-29H2.

What are the key properties of 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole?

1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole has a molecular weight of 632.89 g/mol, XLogP of 9.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-adamantylidene-[4-(6-imidazol-1-ylhexoxy)phenyl]methyl]phenoxy]hexyl]imidazole is sourced from PubChem (CID 155789947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).