2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine

C52H33N3 — CID 165003642

About 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine

2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine (PubChem CID 165003642) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
• PubChem CID: 165003642
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(C2(c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C52H33N3/c1-2-17-39(18-3-1)52(47-24-12-10-22-44(47)45-23-11-13-25-48(45)52)40-30-28-35(29-31-40)49-53-50(38-27-26-34-14-4-5-15-36(34)32-38)55-51(54-49)46-33-37-16-6-7-19-41(37)42-20-8-9-21-43(42)46/h1-33H
• InChIKey: GYQFHGYIAGLRBW-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine (CID 165003642) is 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine is c1ccc(C2(c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

The InChIKey is GYQFHGYIAGLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-17-39(18-3-1)52(47-24-12-10-22-44(47)45-23-11-13-25-48(45)52)40-30-28-35(29-31-40)49-53-50(38-27-26-34-14-4-5-15-36(34)32-38)55-51(54-49)46-33-37-16-6-7-19-41(37)42-20-8-9-21-43(42)46/h1-33H.

What are the key properties of 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine has a molecular weight of 699.86 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-phenanthren-9-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 165003642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).