11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine

C54H34N6 — CID 164767771

About 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine (PubChem CID 164767771) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine
• PubChem CID: 164767771
• Molecular Formula: C54H34N6
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.28
• IUPAC Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6ccc7nc(-c8ccccc8)c(-c8ccccc8)nc7c6c5c4)cc3)n2)cc1
• InChI: InChI=1S/C54H34N6/c1-6-16-36(17-7-1)48-43-31-33-46-51(57-50(38-20-10-3-11-21-38)49(56-46)37-18-8-2-9-19-37)47(43)44-34-42(30-32-45(44)55-48)35-26-28-41(29-27-35)54-59-52(39-22-12-4-13-23-39)58-53(60-54)40-24-14-5-15-25-40/h1-34H
• InChIKey: MTRNZZNNGSPTCW-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	13.19
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 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine?

The IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine (CID 164767771) is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine.

What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine?

The canonical SMILES for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6ccc7nc(-c8ccccc8)c(-c8ccccc8)nc7c6c5c4)cc3)n2)cc1.

What is the InChIKey of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine?

The InChIKey is MTRNZZNNGSPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c1-6-16-36(17-7-1)48-43-31-33-46-51(57-50(38-20-10-3-11-21-38)49(56-46)37-18-8-2-9-19-37)47(43)44-34-42(30-32-45(44)55-48)35-26-28-41(29-27-35)54-59-52(39-22-12-4-13-23-39)58-53(60-54)40-24-14-5-15-25-40/h1-34H.

What are the key properties of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine?

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine has a molecular weight of 766.91 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).