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

C36H39N3O2S — CID 146499852

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

2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol (PubChem CID 146499852) has the molecular formula C36H39N3O2S and a molecular weight of 577.79 g/mol. Its IUPAC name is 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol.

Molecular Properties

• Compound Name: 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol
• PubChem CID: 146499852
• Molecular Formula: C36H39N3O2S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.28
• IUPAC Name: 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol
• SMILES: CCCCC(CC)COc1ccc(-c2nc(SC3CCCC3)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1
• InChI: InChI=1S/C36H39N3O2S/c1-3-5-12-24(4-2)23-41-26-19-20-31(33(40)22-26)34-37-35(39-36(38-34)42-27-14-7-8-15-27)32-21-25-13-6-9-16-28(25)29-17-10-11-18-30(29)32/h6,9-11,13,16-22,24,27,40H,3-5,7-8,12,14-15,23H2,1-2H3
• InChIKey: ZMUWRHNDXDTUIC-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	9.85
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 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol?

The IUPAC name of 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol (CID 146499852) is 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol.

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

The canonical SMILES for 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol is CCCCC(CC)COc1ccc(-c2nc(SC3CCCC3)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.

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

The InChIKey is ZMUWRHNDXDTUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2S/c1-3-5-12-24(4-2)23-41-26-19-20-31(33(40)22-26)34-37-35(39-36(38-34)42-27-14-7-8-15-27)32-21-25-13-6-9-16-28(25)29-17-10-11-18-30(29)32/h6,9-11,13,16-22,24,27,40H,3-5,7-8,12,14-15,23H2,1-2H3.

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

2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol has a molecular weight of 577.79 g/mol, XLogP of 9.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopentylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol is sourced from PubChem (CID 146499852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).