2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol

C53H78IN3O4 — CID 136598751

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol (PubChem CID 136598751) has the molecular formula C53H78IN3O4 and a molecular weight of 948.13 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol.

Molecular Properties

• Compound Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol
• PubChem CID: 136598751
• Molecular Formula: C53H78IN3O4
• Molecular Weight: 948.13 g/mol
• Exact Mass: 947.50
• IUPAC Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol
• SMILES: CCCCCCCCCCCCCC(I)(CCCCCCCCCCC)OCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C53H78IN3O4/c1-7-9-11-13-15-17-18-20-22-24-26-34-53(54,33-25-23-21-19-16-14-12-10-8-2)61-39-44(58)38-60-45-29-32-48(49(59)37-45)52-56-50(46-30-27-40(3)35-42(46)5)55-51(57-52)47-31-28-41(4)36-43(47)6/h27-32,35-37,44,58-59H,7-26,33-34,38-39H2,1-6H3
• InChIKey: SWIJHAMSAWRJNC-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.13
LogP ≤ 5	15.32
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol?

The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol (CID 136598751) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol.

What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol?

The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol is CCCCCCCCCCCCCC(I)(CCCCCCCCCCC)OCC(O)COc1ccc(-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-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol?

The InChIKey is SWIJHAMSAWRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78IN3O4/c1-7-9-11-13-15-17-18-20-22-24-26-34-53(54,33-25-23-21-19-16-14-12-10-8-2)61-39-44(58)38-60-45-29-32-48(49(59)37-45)52-56-50(46-30-27-40(3)35-42(46)5)55-51(57-52)47-31-28-41(4)36-43(47)6/h27-32,35-37,44,58-59H,7-26,33-34,38-39H2,1-6H3.

What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol?

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol has a molecular weight of 948.13 g/mol, XLogP of 15.32, 31 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-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol is sourced from PubChem (CID 136598751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).