3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

C32H20IN3 — CID 58068777

About 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068777) has the molecular formula C32H20IN3 and a molecular weight of 573.44 g/mol. Its IUPAC name is 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 58068777
• Molecular Formula: C32H20IN3
• Molecular Weight: 573.44 g/mol
• Exact Mass: 573.07
• IUPAC Name: 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Ic1ccc(-c2nnc3c4ccccc4c4cc(-c5ccccc5-c5ccccc5)ccc4n23)cc1
• InChI: InChI=1S/C32H20IN3/c33-24-17-14-22(15-18-24)31-34-35-32-28-13-7-6-12-27(28)29-20-23(16-19-30(29)36(31)32)26-11-5-4-10-25(26)21-8-2-1-3-9-21/h1-20H
• InChIKey: IQZBQLOOPXOEMB-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.44
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068777) is 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is Ic1ccc(-c2nnc3c4ccccc4c4cc(-c5ccccc5-c5ccccc5)ccc4n23)cc1.

What is the InChIKey of 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is IQZBQLOOPXOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20IN3/c33-24-17-14-22(15-18-24)31-34-35-32-28-13-7-6-12-27(28)29-20-23(16-19-30(29)36(31)32)26-11-5-4-10-25(26)21-8-2-1-3-9-21/h1-20H.

What are the key properties of 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 573.44 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).