1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

C60H93N3O9 — CID 87482865

About 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 87482865) has the molecular formula C60H93N3O9 and a molecular weight of 1000.42 g/mol. Its IUPAC name is 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 87482865
• Molecular Formula: C60H93N3O9
• Molecular Weight: 1000.42 g/mol
• Exact Mass: 999.69
• IUPAC Name: 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: CC(C)(C)c1cc(CCCOCCn2c(=O)n(CCOCCCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOCCCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C60H93N3O9/c1-55(2,3)43-34-40(35-44(49(43)64)56(4,5)6)22-19-28-70-31-25-61-52(67)62(26-32-71-29-20-23-41-36-45(57(7,8)9)50(65)46(37-41)58(10,11)12)54(69)63(53(61)68)27-33-72-30-21-24-42-38-47(59(13,14)15)51(66)48(39-42)60(16,17)18/h34-39,64-66H,19-33H2,1-18H3
• InChIKey: YCIZZSKINBHSRP-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 154.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.42
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
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 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 87482865) is 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is CC(C)(C)c1cc(CCCOCCn2c(=O)n(CCOCCCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOCCCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O.

What is the InChIKey of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is YCIZZSKINBHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H93N3O9/c1-55(2,3)43-34-40(35-44(49(43)64)56(4,5)6)22-19-28-70-31-25-61-52(67)62(26-32-71-29-20-23-41-36-45(57(7,8)9)50(65)46(37-41)58(10,11)12)54(69)63(53(61)68)27-33-72-30-21-24-42-38-47(59(13,14)15)51(66)48(39-42)60(16,17)18/h34-39,64-66H,19-33H2,1-18H3.

What are the key properties of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?

1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1000.42 g/mol, XLogP of 11.02, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87482865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).