2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol

C31H31N3O4 — CID 137304972

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol (PubChem CID 137304972) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol
• PubChem CID: 137304972
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol
• SMILES: CC(C#CO)OCCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
• InChI: InChI=1S/C31H31N3O4/c1-23(18-19-35)37-20-10-2-3-11-21-38-26-16-17-27(28(36)22-26)31-33-29(24-12-6-4-7-13-24)32-30(34-31)25-14-8-5-9-15-25/h4-9,12-17,22-23,35-36H,2-3,10-11,20-21H2,1H3
• InChIKey: JLQWLZDVNWGXBQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol (CID 137304972) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol is CC(C#CO)OCCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol?

The InChIKey is JLQWLZDVNWGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-23(18-19-35)37-20-10-2-3-11-21-38-26-16-17-27(28(36)22-26)31-33-29(24-12-6-4-7-13-24)32-30(34-31)25-14-8-5-9-15-25/h4-9,12-17,22-23,35-36H,2-3,10-11,20-21H2,1H3.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol has a molecular weight of 509.61 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-(4-hydroxybut-3-yn-2-yloxy)hexoxy]phenol is sourced from PubChem (CID 137304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).