7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine

C48H30N6 — CID 164767862

About 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine

7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine (PubChem CID 164767862) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
• PubChem CID: 164767862
• Molecular Formula: C48H30N6
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.25
• IUPAC Name: 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)n2)cc1
• InChI: InChI=1S/C48H30N6/c1-5-17-31(18-6-1)42-43(32-19-7-2-8-20-32)51-45-40(50-42)30-29-38-41(45)37-27-15-16-28-39(37)49-44(38)35-25-13-14-26-36(35)48-53-46(33-21-9-3-10-22-33)52-47(54-48)34-23-11-4-12-24-34/h1-30H
• InChIKey: QLZWSFWPWDDGPZ-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The IUPAC name of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine (CID 164767862) is 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine.

What is the SMILES notation for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The canonical SMILES for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)n2)cc1.

What is the InChIKey of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?

The InChIKey is QLZWSFWPWDDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-5-17-31(18-6-1)42-43(32-19-7-2-8-20-32)51-45-40(50-42)30-29-38-41(45)37-27-15-16-28-39(37)49-44(38)35-25-13-14-26-36(35)48-53-46(33-21-9-3-10-22-33)52-47(54-48)34-23-11-4-12-24-34/h1-30H.

What are the key properties of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?

7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine has a molecular weight of 690.81 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164767862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).