6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine

C50H32N4 — CID 129201356

About 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine (PubChem CID 129201356) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine
• PubChem CID: 129201356
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)cc(-c4cccc5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C50H32N4/c1-3-15-36(16-4-1)48-52-49(37-17-5-2-6-18-37)54-50(53-48)40-31-38(30-39(32-40)42-24-13-19-34-14-7-8-20-41(34)42)33-26-28-35(29-27-33)47-45-23-10-9-21-43(45)44-22-11-12-25-46(44)51-47/h1-32H
• InChIKey: MPSZMGYRCNBUTE-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.73
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 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine?

The IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine (CID 129201356) is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine.

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

The canonical SMILES for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)cc(-c4cccc5ccccc45)c3)n2)cc1.

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

The InChIKey is MPSZMGYRCNBUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-3-15-36(16-4-1)48-52-49(37-17-5-2-6-18-37)54-50(53-48)40-31-38(30-39(32-40)42-24-13-19-34-14-7-8-20-41(34)42)33-26-28-35(29-27-33)47-45-23-10-9-21-43(45)44-22-11-12-25-46(44)51-47/h1-32H.

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

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine is sourced from PubChem (CID 129201356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).