2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine

C54H32N10 — CID 146230722

About 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine

2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine (PubChem CID 146230722) has the molecular formula C54H32N10 and a molecular weight of 820.92 g/mol. Its IUPAC name is 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine
• PubChem CID: 146230722
• Molecular Formula: C54H32N10
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.28
• IUPAC Name: 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cncnc3)nc(-c3cc(-c4ccccc4)c4ccc5c(-c6nc(-c7ccccc7)nc(-c7cncnc7)n6)cc(-c6ccccc6)c6ccc3c4c65)n2)cc1
• InChI: InChI=1S/C54H32N10/c1-5-13-33(14-6-1)43-25-45(53-61-49(35-17-9-3-10-18-35)59-51(63-53)37-27-55-31-56-28-37)41-24-22-40-44(34-15-7-2-8-16-34)26-46(42-23-21-39(43)47(41)48(40)42)54-62-50(36-19-11-4-12-20-36)60-52(64-54)38-29-57-32-58-30-38/h1-32H
• InChIKey: LXRNDIYOBCFDHC-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-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine?

The IUPAC name of 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine (CID 146230722) is 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine.

What is the SMILES notation for 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine?

The canonical SMILES for 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine is c1ccc(-c2nc(-c3cncnc3)nc(-c3cc(-c4ccccc4)c4ccc5c(-c6nc(-c7ccccc7)nc(-c7cncnc7)n6)cc(-c6ccccc6)c6ccc3c4c65)n2)cc1.

What is the InChIKey of 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine?

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

What are the key properties of 2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine?

2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-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-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine is sourced from PubChem (CID 146230722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).