bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C128H160NO16S2+ — CID 139251879

About bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 139251879) has the molecular formula C128H160NO16S2+ and a molecular weight of 2032.81 g/mol. Its IUPAC name is bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

• Compound Name: bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• PubChem CID: 139251879
• Molecular Formula: C128H160NO16S2+
• Molecular Weight: 2032.81 g/mol
• Exact Mass: 2031.12
• IUPAC Name: bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• SMILES: CC(C)(C)c1ccc(C(c2ccc(OCCCSCC(=O)OCCCOc3ccc(C[NH2+]Cc4ccc(OCCCOC(=O)CSCCCOc5ccc(C(c6ccc(C(C)(C)C)cc6)(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C104H127NO8S2.C24H32O8/c1-97(2,3)77-27-39-83(40-28-77)103(84-41-29-78(30-42-84)98(4,5)6,85-43-31-79(32-44-85)99(7,8)9)89-51-59-93(60-52-89)110-67-21-69-114-73-95(106)112-65-19-63-108-91-55-23-75(24-56-91)71-105-72-76-25-57-92(58-26-76)109-64-20-66-113-96(107)74-115-70-22-68-111-94-61-53-90(54-62-94)104(86-45-33-80(34-46-86)100(10,11)12,87-47-35-81(36-48-87)101(13,14)15)88-49-37-82(38-50-88)102(16,17)18;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h23-62,105H,19-22,63-74H2,1-18H3;1-8H,9-20H2/p+1
• InChIKey: UXAYNZYMQOSALX-UHFFFAOYSA-O
• XLogP: 26.51
• TPSA: 179.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.81
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The IUPAC name of bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 139251879) is bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

What is the SMILES notation for bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The canonical SMILES for bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is CC(C)(C)c1ccc(C(c2ccc(OCCCSCC(=O)OCCCOc3ccc(C[NH2+]Cc4ccc(OCCCOC(=O)CSCCCOc5ccc(C(c6ccc(C(C)(C)C)cc6)(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The InChIKey is UXAYNZYMQOSALX-UHFFFAOYSA-O. The full InChI is InChI=1S/C104H127NO8S2.C24H32O8/c1-97(2,3)77-27-39-83(40-28-77)103(84-41-29-78(30-42-84)98(4,5)6,85-43-31-79(32-44-85)99(7,8)9)89-51-59-93(60-52-89)110-67-21-69-114-73-95(106)112-65-19-63-108-91-55-23-75(24-56-91)71-105-72-76-25-57-92(58-26-76)109-64-20-66-113-96(107)74-115-70-22-68-111-94-61-53-90(54-62-94)104(86-45-33-80(34-46-86)100(10,11)12,87-47-35-81(36-48-87)101(13,14)15)88-49-37-82(38-50-88)102(16,17)18;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h23-62,105H,19-22,63-74H2,1-18H3;1-8H,9-20H2/p+1.

What are the key properties of bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 2032.81 g/mol, XLogP of 26.51, 36 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 139251879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).