2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol

C25H19N3O4 — CID 164768748

About 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol

2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol (PubChem CID 164768748) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol.

Molecular Properties

• Compound Name: 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
• PubChem CID: 164768748
• Molecular Formula: C25H19N3O4
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.14
• IUPAC Name: 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
• SMILES: CCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C25H19N3O4/c1-2-32-25-27-23(26-24(28-25)22-20(30)12-15(29)13-21(22)31)19-11-14-7-3-4-8-16(14)17-9-5-6-10-18(17)19/h3-13,29-31H,2H2,1H3
• InChIKey: LQCDAMNVXQHNNA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 108.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

The IUPAC name of 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol (CID 164768748) is 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol.

What is the SMILES notation for 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

The canonical SMILES for 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol is CCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1.

What is the InChIKey of 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

The InChIKey is LQCDAMNVXQHNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-2-32-25-27-23(26-24(28-25)22-20(30)12-15(29)13-21(22)31)19-11-14-7-3-4-8-16(14)17-9-5-6-10-18(17)19/h3-13,29-31H,2H2,1H3.

What are the key properties of 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol has a molecular weight of 425.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol is sourced from PubChem (CID 164768748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).