3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

C30H25N3 — CID 123627943

About 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 123627943) has the molecular formula C30H25N3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 123627943
• Molecular Formula: C30H25N3
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.20
• IUPAC Name: 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1ccc(-c2nnc3c4ccccc4c4cc(-c5c(C)cc(C)cc5C)ccc4n23)cc1
• InChI: InChI=1S/C30H25N3/c1-18-9-11-22(12-10-18)29-31-32-30-25-8-6-5-7-24(25)26-17-23(13-14-27(26)33(29)30)28-20(3)15-19(2)16-21(28)4/h5-17H,1-4H3
• InChIKey: DUDHOFSDBUZALN-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 123627943) is 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1ccc(-c2nnc3c4ccccc4c4cc(-c5c(C)cc(C)cc5C)ccc4n23)cc1.

What is the InChIKey of 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is DUDHOFSDBUZALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3/c1-18-9-11-22(12-10-18)29-31-32-30-25-8-6-5-7-24(25)26-17-23(13-14-27(26)33(29)30)28-20(3)15-19(2)16-21(28)4/h5-17H,1-4H3.

What are the key properties of 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 427.55 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 123627943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).