4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol

C36H38N12O2 — CID 11445284

About 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 11445284) has the molecular formula C36H38N12O2 and a molecular weight of 670.78 g/mol. Its IUPAC name is 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
• PubChem CID: 11445284
• Molecular Formula: C36H38N12O2
• Molecular Weight: 670.78 g/mol
• Exact Mass: 670.32
• IUPAC Name: 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
• SMILES: Oc1ccc(CCNc2nc(NCCNc3nc(NCCc4ccc(O)cc4)nc(Nc4ccccc4)n3)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C36H38N12O2/c49-29-15-11-25(12-16-29)19-21-37-31-43-33(47-35(45-31)41-27-7-3-1-4-8-27)39-23-24-40-34-44-32(38-22-20-26-13-17-30(50)18-14-26)46-36(48-34)42-28-9-5-2-6-10-28/h1-18,49-50H,19-24H2,(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)
• InChIKey: KGTBXBPPEXEGFF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 189.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	670.78
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?

The IUPAC name of 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 11445284) is 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol.

What is the SMILES notation for 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?

The canonical SMILES for 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NCCNc3nc(NCCc4ccc(O)cc4)nc(Nc4ccccc4)n3)nc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?

The InChIKey is KGTBXBPPEXEGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N12O2/c49-29-15-11-25(12-16-29)19-21-37-31-43-33(47-35(45-31)41-27-7-3-1-4-8-27)39-23-24-40-34-44-32(38-22-20-26-13-17-30(50)18-14-26)46-36(48-34)42-28-9-5-2-6-10-28/h1-18,49-50H,19-24H2,(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48).

What are the key properties of 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?

4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 670.78 g/mol, XLogP of 5.79, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 11445284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).