2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol

C41H39N3O4 — CID 135621952

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

2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol (PubChem CID 135621952) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol.

Molecular Properties

• Compound Name: 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
• PubChem CID: 135621952
• Molecular Formula: C41H39N3O4
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.29
• IUPAC Name: 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
• SMILES: CCCCCCCCOc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)n2)c(O)c1
• InChI: InChI=1S/C41H39N3O4/c1-2-3-4-5-6-13-28-46-36-26-27-37(38(45)29-36)41-43-39(30-18-22-34(23-19-30)47-32-14-9-7-10-15-32)42-40(44-41)31-20-24-35(25-21-31)48-33-16-11-8-12-17-33/h7-12,14-27,29,45H,2-6,13,28H2,1H3
• InChIKey: JWZPAYKLAMXRAF-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 86.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	1
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(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol?

The IUPAC name of 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol (CID 135621952) is 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol.

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

The canonical SMILES for 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol is CCCCCCCCOc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)n2)c(O)c1.

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

The InChIKey is JWZPAYKLAMXRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-2-3-4-5-6-13-28-46-36-26-27-37(38(45)29-36)41-43-39(30-18-22-34(23-19-30)47-32-14-9-7-10-15-32)42-40(44-41)31-20-24-35(25-21-31)48-33-16-11-8-12-17-33/h7-12,14-27,29,45H,2-6,13,28H2,1H3.

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

2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol has a molecular weight of 637.78 g/mol, XLogP of 10.90, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol is sourced from PubChem (CID 135621952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).