1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene

C60H90O9 — CID 139243319

About 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene

1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene (PubChem CID 139243319) has the molecular formula C60H90O9 and a molecular weight of 955.37 g/mol. Its IUPAC name is 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene.

Molecular Properties

• Compound Name: 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
• PubChem CID: 139243319
• Molecular Formula: C60H90O9
• Molecular Weight: 955.37 g/mol
• Exact Mass: 954.66
• IUPAC Name: 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOc2cc(OCCOCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)cc(OCCOCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C60H90O9/c1-55(2,3)43-58(10,11)46-16-22-49(23-17-46)64-34-28-61-31-37-67-52-40-53(68-38-32-62-29-35-65-50-24-18-47(19-25-50)59(12,13)44-56(4,5)6)42-54(41-52)69-39-33-63-30-36-66-51-26-20-48(21-27-51)60(14,15)45-57(7,8)9/h16-27,40-42H,28-39,43-45H2,1-15H3
• InChIKey: DWTHRFBPWLSXGH-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.37
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene?

The IUPAC name of 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene (CID 139243319) is 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene.

What is the SMILES notation for 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene?

The canonical SMILES for 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene is CC(C)(C)CC(C)(C)c1ccc(OCCOCCOc2cc(OCCOCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)cc(OCCOCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1.

What is the InChIKey of 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene?

The InChIKey is DWTHRFBPWLSXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90O9/c1-55(2,3)43-58(10,11)46-16-22-49(23-17-46)64-34-28-61-31-37-67-52-40-53(68-38-32-62-29-35-65-50-24-18-47(19-25-50)59(12,13)44-56(4,5)6)42-54(41-52)69-39-33-63-30-36-66-51-26-20-48(21-27-51)60(14,15)45-57(7,8)9/h16-27,40-42H,28-39,43-45H2,1-15H3.

What are the key properties of 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene?

1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene has a molecular weight of 955.37 g/mol, XLogP of 14.25, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 139243319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).