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

C60H94BNaO9 — CID 139243325

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

sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene (PubChem CID 139243325) has the molecular formula C60H94BNaO9 and a molecular weight of 993.20 g/mol. Its IUPAC name is sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene.

Molecular Properties

• Compound Name: sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
• PubChem CID: 139243325
• Molecular Formula: C60H94BNaO9
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.69
• IUPAC Name: sodium;boranuide;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.[BH4-].[Na+]
• InChI: InChI=1S/C60H90O9.BH4.Na/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;1H4;/q;-1;+1
• InChIKey: OMOHTJLXVGYXLE-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.20
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene?

The IUPAC name of sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene (CID 139243325) is sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene.

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

The canonical SMILES for sodium;boranuide;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.[BH4-].[Na+].

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

The InChIKey is OMOHTJLXVGYXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90O9.BH4.Na/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;1H4;/q;-1;+1.

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

sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene has a molecular weight of 993.20 g/mol, XLogP of 9.80, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 139243325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).