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

C40H51N3O5 — CID 151565847

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

[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate (PubChem CID 151565847) has the molecular formula C40H51N3O5 and a molecular weight of 653.86 g/mol. Its IUPAC name is [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate.

Molecular Properties

• Compound Name: [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate
• PubChem CID: 151565847
• Molecular Formula: C40H51N3O5
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.38
• IUPAC Name: [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate
• SMILES: CCCCCCCCCCCCOCC(O)C(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C40H51N3O5/c1-6-7-8-9-10-11-12-13-14-15-22-47-26-36(45)40(46)48-31-18-21-34(35(44)25-31)39-42-37(32-19-16-27(2)23-29(32)4)41-38(43-39)33-20-17-28(3)24-30(33)5/h16-21,23-25,36,44-45H,6-15,22,26H2,1-5H3
• InChIKey: QDKNQIUGCIZISF-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate?

The IUPAC name of [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate (CID 151565847) is [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate.

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

The canonical SMILES for [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate is CCCCCCCCCCCCOCC(O)C(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.

What is the InChIKey of [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate?

The InChIKey is QDKNQIUGCIZISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O5/c1-6-7-8-9-10-11-12-13-14-15-22-47-26-36(45)40(46)48-31-18-21-34(35(44)25-31)39-42-37(32-19-16-27(2)23-29(32)4)41-38(43-39)33-20-17-28(3)24-30(33)5/h16-21,23-25,36,44-45H,6-15,22,26H2,1-5H3.

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

[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate has a molecular weight of 653.86 g/mol, XLogP of 9.02, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate is sourced from PubChem (CID 151565847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).