3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

C38H23N3O — CID 58068443

About 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068443) has the molecular formula C38H23N3O and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 58068443
• Molecular Formula: C38H23N3O
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: c1ccc(-c2ccc3c4ccccc4n4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nnc4c3c2)cc1
• InChI: InChI=1S/C38H23N3O/c1-2-9-24(10-3-1)27-21-22-29-30-11-4-6-15-34(30)41-37(39-40-38(41)33(29)23-27)26-19-17-25(18-20-26)28-13-8-14-32-31-12-5-7-16-35(31)42-36(28)32/h1-23H
• InChIKey: ZLVPUHWLMAFECG-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 43.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068443) is 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc(-c2ccc3c4ccccc4n4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nnc4c3c2)cc1.

What is the InChIKey of 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is ZLVPUHWLMAFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O/c1-2-9-24(10-3-1)27-21-22-29-30-11-4-6-15-34(30)41-37(39-40-38(41)33(29)23-27)26-19-17-25(18-20-26)28-13-8-14-32-31-12-5-7-16-35(31)42-36(28)32/h1-23H.

What are the key properties of 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 537.62 g/mol, XLogP of 9.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).