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

C46H38N6O2 — CID 102041471

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

1-[9-[6-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (PubChem CID 102041471) has the molecular formula C46H38N6O2 and a molecular weight of 706.85 g/mol. Its IUPAC name is 1-[9-[6-[4-[5-(4-methylphenyl)-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-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
• PubChem CID: 102041471
• Molecular Formula: C46H38N6O2
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.31
• IUPAC Name: 1-[9-[6-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
• SMILES: Cc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
• InChI: InChI=1S/C46H38N6O2/c1-31-14-17-33(18-15-31)45-50-51-46(54-45)34-19-21-36(22-20-34)53-27-7-3-2-6-26-52-41-13-5-4-11-37(41)39-28-32(16-23-42(39)52)30-49-40-29-35-10-8-24-47-43(35)44-38(40)12-9-25-48-44/h4-5,8-25,28-30H,2-3,6-7,26-27H2,1H3/b49-30+
• InChIKey: KZXNGZFHGDIHKY-OUFTWPDZSA-N
• XLogP: 11.31
• 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	706.85
LogP ≤ 5	11.31
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-methylphenyl)-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-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (CID 102041471) is 1-[9-[6-[4-[5-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is Cc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1.

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

The InChIKey is KZXNGZFHGDIHKY-OUFTWPDZSA-N. The full InChI is InChI=1S/C46H38N6O2/c1-31-14-17-33(18-15-31)45-50-51-46(54-45)34-19-21-36(22-20-34)53-27-7-3-2-6-26-52-41-13-5-4-11-37(41)39-28-32(16-23-42(39)52)30-49-40-29-35-10-8-24-47-43(35)44-38(40)12-9-25-48-44/h4-5,8-25,28-30H,2-3,6-7,26-27H2,1H3/b49-30+.

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

1-[9-[6-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine has a molecular weight of 706.85 g/mol, XLogP of 11.31, 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-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is sourced from PubChem (CID 102041471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).