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

C52H30N8 — CID 146230600

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

8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline (PubChem CID 146230600) has the molecular formula C52H30N8 and a molecular weight of 766.87 g/mol. Its IUPAC name is 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 146230600
• Molecular Formula: C52H30N8
• Molecular Weight: 766.87 g/mol
• Exact Mass: 766.26
• IUPAC Name: 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7cccc8cccnc78)n6)ccc6ccc3c4c65)nc(-c3cccc4cccnc34)n2)cc1
• InChI: InChI=1S/C52H30N8/c1-3-11-35(12-4-1)47-55-49(59-51(57-47)41-19-7-15-33-17-9-29-53-45(33)41)39-27-23-31-22-26-38-40(28-24-32-21-25-37(39)43(31)44(32)38)50-56-48(36-13-5-2-6-14-36)58-52(60-50)42-20-8-16-34-18-10-30-54-46(34)42/h1-30H
• InChIKey: KYNHURXSNZHKER-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.87
LogP ≤ 5	12.05
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 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline (CID 146230600) is 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline.

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

The canonical SMILES for 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline is c1ccc(-c2nc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7cccc8cccnc78)n6)ccc6ccc3c4c65)nc(-c3cccc4cccnc34)n2)cc1.

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

The InChIKey is KYNHURXSNZHKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8/c1-3-11-35(12-4-1)47-55-49(59-51(57-47)41-19-7-15-33-17-9-29-53-45(33)41)39-27-23-31-22-26-38-40(28-24-32-21-25-37(39)43(31)44(32)38)50-56-48(36-13-5-2-6-14-36)58-52(60-50)42-20-8-16-34-18-10-30-54-46(34)42/h1-30H.

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

8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline has a molecular weight of 766.87 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 146230600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).