1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine

C45H35FN6O2 — CID 102041470

About 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine

1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (PubChem CID 102041470) has the molecular formula C45H35FN6O2 and a molecular weight of 710.81 g/mol. Its IUPAC name is 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine.

Molecular Properties

• Compound Name: 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
• PubChem CID: 102041470
• Molecular Formula: C45H35FN6O2
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.28
• IUPAC Name: 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
• SMILES: Fc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
• InChI: InChI=1S/C45H35FN6O2/c46-34-18-14-31(15-19-34)44-50-51-45(54-44)32-16-20-35(21-17-32)53-26-6-2-1-5-25-52-40-12-4-3-10-36(40)38-27-30(13-22-41(38)52)29-49-39-28-33-9-7-23-47-42(33)43-37(39)11-8-24-48-43/h3-4,7-24,27-29H,1-2,5-6,25-26H2/b49-29+
• InChIKey: PXLPYQUIYCQZMW-OYDHWRMASA-N
• XLogP: 11.14
• TPSA: 91.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?

The IUPAC name of 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (CID 102041470) is 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine.

What is the SMILES notation for 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?

The canonical SMILES for 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is Fc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1.

What is the InChIKey of 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?

The InChIKey is PXLPYQUIYCQZMW-OYDHWRMASA-N. The full InChI is InChI=1S/C45H35FN6O2/c46-34-18-14-31(15-19-34)44-50-51-45(54-44)32-16-20-35(21-17-32)53-26-6-2-1-5-25-52-40-12-4-3-10-36(40)38-27-30(13-22-41(38)52)29-49-39-28-33-9-7-23-47-42(33)43-37(39)11-8-24-48-43/h3-4,7-24,27-29H,1-2,5-6,25-26H2/b49-29+.

What are the key properties of 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?

1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine has a molecular weight of 710.81 g/mol, XLogP of 11.14, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is sourced from PubChem (CID 102041470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).