2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol

C37H39N3O3 — CID 164768332

About 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol

2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol (PubChem CID 164768332) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol
• PubChem CID: 164768332
• Molecular Formula: C37H39N3O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.30
• IUPAC Name: 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol
• SMILES: CCCCCCCCCCCCOc1nc(-c2ccc3oc4cc5ccccc5cc4c3c2)nc(-c2ccccc2O)n1
• InChI: InChI=1S/C37H39N3O3/c1-2-3-4-5-6-7-8-9-10-15-22-42-37-39-35(38-36(40-37)29-18-13-14-19-32(29)41)28-20-21-33-30(24-28)31-23-26-16-11-12-17-27(26)25-34(31)43-33/h11-14,16-21,23-25,41H,2-10,15,22H2,1H3
• InChIKey: OBDNOUNMCRWPGM-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 81.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol?

The IUPAC name of 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol (CID 164768332) is 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol.

What is the SMILES notation for 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol?

The canonical SMILES for 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol is CCCCCCCCCCCCOc1nc(-c2ccc3oc4cc5ccccc5cc4c3c2)nc(-c2ccccc2O)n1.

What is the InChIKey of 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol?

The InChIKey is OBDNOUNMCRWPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-2-3-4-5-6-7-8-9-10-15-22-42-37-39-35(38-36(40-37)29-18-13-14-19-32(29)41)28-20-21-33-30(24-28)31-23-26-16-11-12-17-27(26)25-34(31)43-33/h11-14,16-21,23-25,41H,2-10,15,22H2,1H3.

What are the key properties of 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol?

2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol has a molecular weight of 573.74 g/mol, XLogP of 10.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 164768332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).