8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline

C49H38N4 — CID 142353169

About 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline

8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 142353169) has the molecular formula C49H38N4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
• PubChem CID: 142353169
• Molecular Formula: C49H38N4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.31
• IUPAC Name: 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
• SMILES: CCCCc1c(C)cccc1-c1ccc(-c2nc(-c3ccc(-c4cccc5cccnc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C49H38N4/c1-3-4-16-39-32(2)12-9-20-40(39)33-22-26-36(27-23-33)47-51-48(37-28-24-34(25-29-37)42-21-10-14-35-15-11-30-50-46(35)42)53-49(52-47)45-31-38-13-5-6-17-41(38)43-18-7-8-19-44(43)45/h5-15,17-31H,3-4,16H2,1-2H3
• InChIKey: YZRUPLJAWNAPNJ-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The IUPAC name of 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline (CID 142353169) is 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

What is the SMILES notation for 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The canonical SMILES for 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline is CCCCc1c(C)cccc1-c1ccc(-c2nc(-c3ccc(-c4cccc5cccnc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The InChIKey is YZRUPLJAWNAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4/c1-3-4-16-39-32(2)12-9-20-40(39)33-22-26-36(27-23-33)47-51-48(37-28-24-34(25-29-37)42-21-10-14-35-15-11-30-50-46(35)42)53-49(52-47)45-31-38-13-5-6-17-41(38)43-18-7-8-19-44(43)45/h5-15,17-31H,3-4,16H2,1-2H3.

What are the key properties of 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 682.87 g/mol, XLogP of 12.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 142353169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).