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

C38H49N3O2 — CID 135828198

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

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol (PubChem CID 135828198) has the molecular formula C38H49N3O2 and a molecular weight of 579.83 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol.

Molecular Properties

• Compound Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
• PubChem CID: 135828198
• Molecular Formula: C38H49N3O2
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.38
• IUPAC Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
• SMILES: CCCCCCCCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C38H49N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-43-31-19-22-34(35(42)26-31)38-40-36(32-20-17-27(2)24-29(32)4)39-37(41-38)33-21-18-28(3)25-30(33)5/h17-22,24-26,42H,6-16,23H2,1-5H3
• InChIKey: LSNNLZXIHSJCIE-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tridecoxyphenol?

The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol (CID 135828198) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol.

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

The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol is CCCCCCCCCCCCCOc1ccc(-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-tridecoxyphenol?

The InChIKey is LSNNLZXIHSJCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-43-31-19-22-34(35(42)26-31)38-40-36(32-20-17-27(2)24-29(32)4)39-37(41-38)33-21-18-28(3)25-30(33)5/h17-22,24-26,42H,6-16,23H2,1-5H3.

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

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol has a molecular weight of 579.83 g/mol, XLogP of 10.50, 16 rotatable bonds, 1 hydrogen bond donors, and 5 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-tridecoxyphenol is sourced from PubChem (CID 135828198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).