2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol

C39H51N3O5 — CID 137375478

About 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol

2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol (PubChem CID 137375478) has the molecular formula C39H51N3O5 and a molecular weight of 641.85 g/mol. Its IUPAC name is 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol.

Molecular Properties

• Compound Name: 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol
• PubChem CID: 137375478
• Molecular Formula: C39H51N3O5
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.38
• IUPAC Name: 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol
• SMILES: CCCCOc1ccc(-c2nc(-c3ccc(OCCCC)cc3C)nc(-c3c(O)cc(OCCCC)cc3OCCCC)n2)c(C)c1
• InChI: InChI=1S/C39H51N3O5/c1-7-11-19-44-29-15-17-32(27(5)23-29)37-40-38(33-18-16-30(24-28(33)6)45-20-12-8-2)42-39(41-37)36-34(43)25-31(46-21-13-9-3)26-35(36)47-22-14-10-4/h15-18,23-26,43H,7-14,19-22H2,1-6H3
• InChIKey: SMKWBYDRXUZZJK-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 95.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol?

The IUPAC name of 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol (CID 137375478) is 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol.

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

The canonical SMILES for 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol is CCCCOc1ccc(-c2nc(-c3ccc(OCCCC)cc3C)nc(-c3c(O)cc(OCCCC)cc3OCCCC)n2)c(C)c1.

What is the InChIKey of 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol?

The InChIKey is SMKWBYDRXUZZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O5/c1-7-11-19-44-29-15-17-32(27(5)23-29)37-40-38(33-18-16-30(24-28(33)6)45-20-12-8-2)42-39(41-37)36-34(43)25-31(46-21-13-9-3)26-35(36)47-22-14-10-4/h15-18,23-26,43H,7-14,19-22H2,1-6H3.

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

2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol has a molecular weight of 641.85 g/mol, XLogP of 9.91, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol is sourced from PubChem (CID 137375478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).