5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol

C33H35N3O3 — CID 164768338

About 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol

5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 164768338) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

• Compound Name: 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
• PubChem CID: 164768338
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
• SMILES: CCCCC(CC)COc1nc(-c2ccc(OCC)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C33H35N3O3/c1-4-7-12-22(5-2)21-39-33-35-31(28-18-17-24(38-6-3)20-30(28)37)34-32(36-33)29-19-23-13-8-9-14-25(23)26-15-10-11-16-27(26)29/h8-11,13-20,22,37H,4-7,12,21H2,1-3H3
• InChIKey: GQGAWIMFIIHPHH-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 77.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol?

The IUPAC name of 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol (CID 164768338) is 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol.

What is the SMILES notation for 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol?

The canonical SMILES for 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol is CCCCC(CC)COc1nc(-c2ccc(OCC)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1.

What is the InChIKey of 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol?

The InChIKey is GQGAWIMFIIHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-4-7-12-22(5-2)21-39-33-35-31(28-18-17-24(38-6-3)20-30(28)37)34-32(36-33)29-19-23-13-8-9-14-25(23)26-15-10-11-16-27(26)29/h8-11,13-20,22,37H,4-7,12,21H2,1-3H3.

What are the key properties of 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol?

5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 521.66 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 164768338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).