2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole

C45H28N4O — CID 129122867

About 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 129122867) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 129122867
• Molecular Formula: C45H28N4O
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole
• SMILES: c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5nc6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c56)cc4)cc3)o2)cc1
• InChI: InChI=1S/C45H28N4O/c1-3-11-32(12-4-1)44-47-48-45(50-44)33-25-21-30(22-26-33)29-19-23-31(24-20-29)42-41-37(35-15-7-9-17-39(35)46-42)27-28-38-36-16-8-10-18-40(36)49(43(38)41)34-13-5-2-6-14-34/h1-28H
• InChIKey: RNVOSBOXKZUVAX-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole (CID 129122867) is 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5nc6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c56)cc4)cc3)o2)cc1.

What is the InChIKey of 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole?

The InChIKey is RNVOSBOXKZUVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-11-32(12-4-1)44-47-48-45(50-44)33-25-21-30(22-26-33)29-19-23-31(24-20-29)42-41-37(35-15-7-9-17-39(35)46-42)27-28-38-36-16-8-10-18-40(36)49(43(38)41)34-13-5-2-6-14-34/h1-28H.

What are the key properties of 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole?

2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 640.75 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 129122867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).