2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine

C54H32N10 — CID 146230581

About 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine

2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine (PubChem CID 146230581) has the molecular formula C54H32N10 and a molecular weight of 820.92 g/mol. Its IUPAC name is 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine
• PubChem CID: 146230581
• Molecular Formula: C54H32N10
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.28
• IUPAC Name: 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3nc(-c4cccnc4)nc(-c4cccnc4)n3)c3ccc4c(-c5ccccc5)cc(-c5nc(-c6cccnc6)nc(-c6cccnc6)n5)c5ccc2c3c45)cc1
• InChI: InChI=1S/C54H32N10/c1-3-11-33(12-4-1)43-27-45(53-61-49(35-15-7-23-55-29-35)59-50(62-53)36-16-8-24-56-30-36)41-22-20-40-44(34-13-5-2-6-14-34)28-46(42-21-19-39(43)47(41)48(40)42)54-63-51(37-17-9-25-57-31-37)60-52(64-54)38-18-10-26-58-32-38/h1-32H
• InChIKey: AEMJXIIQGNGZKS-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 128.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine?

The IUPAC name of 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine (CID 146230581) is 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine.

What is the SMILES notation for 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine?

The canonical SMILES for 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4cccnc4)nc(-c4cccnc4)n3)c3ccc4c(-c5ccccc5)cc(-c5nc(-c6cccnc6)nc(-c6cccnc6)n5)c5ccc2c3c45)cc1.

What is the InChIKey of 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine?

The InChIKey is AEMJXIIQGNGZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N10/c1-3-11-33(12-4-1)43-27-45(53-61-49(35-15-7-23-55-29-35)59-50(62-53)36-16-8-24-56-30-36)41-22-20-40-44(34-13-5-2-6-14-34)28-46(42-21-19-39(43)47(41)48(40)42)54-63-51(37-17-9-25-57-31-37)60-52(64-54)38-18-10-26-58-32-38/h1-32H.

What are the key properties of 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine?

2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine has a molecular weight of 820.92 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine is sourced from PubChem (CID 146230581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).