2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol

C41H55N3O4 — CID 137148439

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol (PubChem CID 137148439) has the molecular formula C41H55N3O4 and a molecular weight of 653.91 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol.

Molecular Properties

• Compound Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol
• PubChem CID: 137148439
• Molecular Formula: C41H55N3O4
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.42
• IUPAC Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol
• SMILES: CCCCCCCCCCCC(O)COCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C41H55N3O4/c1-6-7-8-9-10-11-12-13-14-16-33(45)28-47-23-15-24-48-34-19-22-37(38(46)27-34)41-43-39(35-20-17-29(2)25-31(35)4)42-40(44-41)36-21-18-30(3)26-32(36)5/h17-22,25-27,33,45-46H,6-16,23-24,28H2,1-5H3
• InChIKey: SCWJMUHETBTQMM-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol?

The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol (CID 137148439) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol.

What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol?

The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol is CCCCCCCCCCCC(O)COCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.

What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol?

The InChIKey is SCWJMUHETBTQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O4/c1-6-7-8-9-10-11-12-13-14-16-33(45)28-47-23-15-24-48-34-19-22-37(38(46)27-34)41-43-39(35-20-17-29(2)25-31(35)4)42-40(44-41)36-21-18-30(3)26-32(36)5/h17-22,25-27,33,45-46H,6-16,23-24,28H2,1-5H3.

What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol?

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol has a molecular weight of 653.91 g/mol, XLogP of 9.88, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol is sourced from PubChem (CID 137148439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).