5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol

C47H63N3O3 — CID 164768607

About 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol

5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol (PubChem CID 164768607) has the molecular formula C47H63N3O3 and a molecular weight of 718.04 g/mol. Its IUPAC name is 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol.

Molecular Properties

• Compound Name: 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
• PubChem CID: 164768607
• Molecular Formula: C47H63N3O3
• Molecular Weight: 718.04 g/mol
• Exact Mass: 717.49
• IUPAC Name: 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
• SMILES: CCCCCCCCCCCCOc1ccc(-c2nc(OCCCCCCCCCCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1
• InChI: InChI=1S/C47H63N3O3/c1-3-5-7-9-11-13-15-17-19-25-33-52-38-31-32-42(44(51)36-38)45-48-46(43-35-37-27-21-22-28-39(37)40-29-23-24-30-41(40)43)50-47(49-45)53-34-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-32,35-36,51H,3-20,25-26,33-34H2,1-2H3
• InChIKey: POUOOLGAKUNWKZ-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 77.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.04
LogP ≤ 5	13.82
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol (CID 164768607) is 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol.

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

The canonical SMILES for 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol is CCCCCCCCCCCCOc1ccc(-c2nc(OCCCCCCCCCCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.

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

The InChIKey is POUOOLGAKUNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N3O3/c1-3-5-7-9-11-13-15-17-19-25-33-52-38-31-32-42(44(51)36-38)45-48-46(43-35-37-27-21-22-28-39(37)40-29-23-24-30-41(40)43)50-47(49-45)53-34-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-32,35-36,51H,3-20,25-26,33-34H2,1-2H3.

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

5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol has a molecular weight of 718.04 g/mol, XLogP of 13.82, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 164768607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).