2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol

C37H43N3O3 — CID 164768811

About 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol

2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol (PubChem CID 164768811) has the molecular formula C37H43N3O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol.

Molecular Properties

• Compound Name: 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol
• PubChem CID: 164768811
• Molecular Formula: C37H43N3O3
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.33
• IUPAC Name: 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol
• SMILES: CCCCCCCCCCCCOc1ccc(-c2nc(OCC)nc(-c3ccc4cc5ccccc5cc4c3)n2)c(O)c1
• InChI: InChI=1S/C37H43N3O3/c1-3-5-6-7-8-9-10-11-12-15-22-43-32-20-21-33(34(41)26-32)36-38-35(39-37(40-36)42-4-2)30-19-18-29-23-27-16-13-14-17-28(27)24-31(29)25-30/h13-14,16-21,23-26,41H,3-12,15,22H2,1-2H3
• InChIKey: IUXXKLHNXRKNFW-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 77.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol?

The IUPAC name of 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol (CID 164768811) is 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol.

What is the SMILES notation for 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol?

The canonical SMILES for 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol is CCCCCCCCCCCCOc1ccc(-c2nc(OCC)nc(-c3ccc4cc5ccccc5cc4c3)n2)c(O)c1.

What is the InChIKey of 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol?

The InChIKey is IUXXKLHNXRKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O3/c1-3-5-6-7-8-9-10-11-12-15-22-43-32-20-21-33(34(41)26-32)36-38-35(39-37(40-36)42-4-2)30-19-18-29-23-27-16-13-14-17-28(27)24-31(29)25-30/h13-14,16-21,23-26,41H,3-12,15,22H2,1-2H3.

What are the key properties of 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol?

2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol has a molecular weight of 577.77 g/mol, XLogP of 9.92, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol is sourced from PubChem (CID 164768811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).