2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine

C64H40N6 — CID 58233354

About 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58233354) has the molecular formula C64H40N6 and a molecular weight of 893.07 g/mol. Its IUPAC name is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 58233354
• Molecular Formula: C64H40N6
• Molecular Weight: 893.07 g/mol
• Exact Mass: 892.33
• IUPAC Name: 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(-c5cccc6ccccc56)c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c(-c5ccc6ccccc6c5)c4c3)n2)cc1
• InChI: InChI=1S/C64H40N6/c1-5-20-43(21-6-1)59-65-60(44-22-7-2-8-23-44)68-63(67-59)49-35-37-54-55(39-49)57(48-33-32-41-18-13-14-28-47(41)38-48)53-36-34-50(40-56(53)58(54)52-31-17-29-42-19-15-16-30-51(42)52)64-69-61(45-24-9-3-10-25-45)66-62(70-64)46-26-11-4-12-27-46/h1-40H
• InChIKey: BTYNQHNTCOPNOC-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.07
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 58233354) is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(-c5cccc6ccccc56)c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c(-c5ccc6ccccc6c5)c4c3)n2)cc1.

What is the InChIKey of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is BTYNQHNTCOPNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N6/c1-5-20-43(21-6-1)59-65-60(44-22-7-2-8-23-44)68-63(67-59)49-35-37-54-55(39-49)57(48-33-32-41-18-13-14-28-47(41)38-48)53-36-34-50(40-56(53)58(54)52-31-17-29-42-19-15-16-30-51(42)52)64-69-61(45-24-9-3-10-25-45)66-62(70-64)46-26-11-4-12-27-46/h1-40H.

What are the key properties of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 893.07 g/mol, XLogP of 16.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).