7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

C64H38N8 — CID 146230629

About 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (PubChem CID 146230629) has the molecular formula C64H38N8 and a molecular weight of 919.06 g/mol. Its IUPAC name is 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 146230629
• Molecular Formula: C64H38N8
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.32
• IUPAC Name: 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc4cccnc4c3)nc(-c3cc(-c4ccccc4)c4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccc8cccnc8c7)n6)cc(-c6ccccc6)c6ccc3c4c65)n2)cc1
• InChI: InChI=1S/C64H38N8/c1-5-15-39(16-6-1)51-37-53(63-69-59(43-19-9-3-10-20-43)67-61(71-63)45-27-25-41-23-13-33-65-55(41)35-45)49-32-30-48-52(40-17-7-2-8-18-40)38-54(50-31-29-47(51)57(49)58(48)50)64-70-60(44-21-11-4-12-22-44)68-62(72-64)46-28-26-42-24-14-34-66-56(42)36-46/h1-38H
• InChIKey: AHPAREUXWWRSLN-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (CID 146230629) is 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.

What is the SMILES notation for 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?

The canonical SMILES for 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is c1ccc(-c2nc(-c3ccc4cccnc4c3)nc(-c3cc(-c4ccccc4)c4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccc8cccnc8c7)n6)cc(-c6ccccc6)c6ccc3c4c65)n2)cc1.

What is the InChIKey of 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?

The InChIKey is AHPAREUXWWRSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N8/c1-5-15-39(16-6-1)51-37-53(63-69-59(43-19-9-3-10-20-43)67-61(71-63)45-27-25-41-23-13-33-65-55(41)35-45)49-32-30-48-52(40-17-7-2-8-18-40)38-54(50-31-29-47(51)57(49)58(48)50)64-70-60(44-21-11-4-12-22-44)68-62(72-64)46-28-26-42-24-14-34-66-56(42)36-46/h1-38H.

What are the key properties of 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?

7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline has a molecular weight of 919.06 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,8-diphenyl-6-(4-phenyl-6-quinolin-7-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 146230629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).