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

C58H42FN9O2 — CID 102292770

About 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]-6-(1,10-phenanthrolin-5-yliminomethyl)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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (PubChem CID 102292770) has the molecular formula C58H42FN9O2 and a molecular weight of 916.03 g/mol. Its IUPAC name is 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]-6-(1,10-phenanthrolin-5-yliminomethyl)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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
• PubChem CID: 102292770
• Molecular Formula: C58H42FN9O2
• Molecular Weight: 916.03 g/mol
• Exact Mass: 915.34
• IUPAC Name: 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
• SMILES: Fc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccc(/C=N/c6cc7cccnc7c7ncccc67)cc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
• InChI: InChI=1S/C58H42FN9O2/c59-43-19-15-39(16-20-43)57-66-67-58(70-57)40-17-21-44(22-18-40)69-30-4-2-1-3-29-68-51-23-13-37(35-64-49-33-41-9-5-25-60-53(41)55-45(49)11-7-27-62-55)31-47(51)48-32-38(14-24-52(48)68)36-65-50-34-42-10-6-26-61-54(42)56-46(50)12-8-28-63-56/h5-28,31-36H,1-4,29-30H2/b64-35+,65-36+
• InChIKey: QHJIHPYPUOOWIN-PQHZMYOISA-N
• XLogP: 13.98
• TPSA: 129.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.03
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]-6-(1,10-phenanthrolin-5-yliminomethyl)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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (CID 102292770) is 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]-6-(1,10-phenanthrolin-5-yliminomethyl)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]-6-(1,10-phenanthrolin-5-yliminomethyl)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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is Fc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccc(/C=N/c6cc7cccnc7c7ncccc67)cc5c5cc(/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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?

The InChIKey is QHJIHPYPUOOWIN-PQHZMYOISA-N. The full InChI is InChI=1S/C58H42FN9O2/c59-43-19-15-39(16-20-43)57-66-67-58(70-57)40-17-21-44(22-18-40)69-30-4-2-1-3-29-68-51-23-13-37(35-64-49-33-41-9-5-25-60-53(41)55-45(49)11-7-27-62-55)31-47(51)48-32-38(14-24-52(48)68)36-65-50-34-42-10-6-26-61-54(42)56-46(50)12-8-28-63-56/h5-28,31-36H,1-4,29-30H2/b64-35+,65-36+.

What are the key properties of 1-[9-[6-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]-6-(1,10-phenanthrolin-5-yliminomethyl)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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine has a molecular weight of 916.03 g/mol, XLogP of 13.98, 14 rotatable bonds, 0 hydrogen bond donors, and 11 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]-6-(1,10-phenanthrolin-5-yliminomethyl)carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is sourced from PubChem (CID 102292770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).