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

C38H40N10O2 — CID 58902162

About 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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-benzyl-6-[2-[[4-benzyl-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 58902162) has the molecular formula C38H40N10O2 and a molecular weight of 668.81 g/mol. Its IUPAC name is 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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-benzyl-6-[2-[[4-benzyl-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
• PubChem CID: 58902162
• Molecular Formula: C38H40N10O2
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.33
• IUPAC Name: 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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(Cc3ccccc3)nc(NCCNc3nc(Cc4ccccc4)nc(NCCc4ccc(O)cc4)n3)n2)cc1
• InChI: InChI=1S/C38H40N10O2/c49-31-15-11-27(12-16-31)19-21-39-35-43-33(25-29-7-3-1-4-8-29)45-37(47-35)41-23-24-42-38-46-34(26-30-9-5-2-6-10-30)44-36(48-38)40-22-20-28-13-17-32(50)18-14-28/h1-18,49-50H,19-26H2,(H2,39,41,43,45,47)(H2,40,42,44,46,48)
• InChIKey: KDHCUVVOFMCTDA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 165.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-benzyl-6-[2-[[4-benzyl-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-benzyl-6-[2-[[4-benzyl-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 58902162) is 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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-benzyl-6-[2-[[4-benzyl-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-benzyl-6-[2-[[4-benzyl-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(Cc3ccccc3)nc(NCCNc3nc(Cc4ccccc4)nc(NCCc4ccc(O)cc4)n3)n2)cc1.

What is the InChIKey of 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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 KDHCUVVOFMCTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O2/c49-31-15-11-27(12-16-31)19-21-39-35-43-33(25-29-7-3-1-4-8-29)45-37(47-35)41-23-24-42-38-46-34(26-30-9-5-2-6-10-30)44-36(48-38)40-22-20-28-13-17-32(50)18-14-28/h1-18,49-50H,19-26H2,(H2,39,41,43,45,47)(H2,40,42,44,46,48).

What are the key properties of 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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-benzyl-6-[2-[[4-benzyl-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 668.81 g/mol, XLogP of 5.48, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-benzyl-6-[2-[[4-benzyl-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 58902162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).