bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)

C158H174F24N8O42S8 — CID 11982389

About bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)

bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate) (PubChem CID 11982389) has the molecular formula C158H174F24N8O42S8 and a molecular weight of 3569.63 g/mol. Its IUPAC name is bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)
• PubChem CID: 11982389
• Molecular Formula: C158H174F24N8O42S8
• Molecular Weight: 3569.63 g/mol
• Exact Mass: 3566.91
• IUPAC Name: bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)
• SMILES: CC(C)(C)c1ccc(C[n+]2ccc(-c3cc[n+](CC[n+]4ccc(-c5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc(C[n+]2ccc(-c3cc[n+](CC[n+]4ccc(-c5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccc(-c4ccc(OCc5ccc6c(c5)OCCOCCOCCOc5ccccc5OCCOCCOCCO6)cc4)cc3)cc1OCCOCCOCCO2
• InChI: InChI=1S/C62H74O18.2C44H50N4.8CHF3O3S/c1-3-7-57-55(5-1)71-37-29-63-21-23-67-33-41-75-59-19-9-49(45-61(59)77-43-35-69-27-25-65-31-39-73-57)47-79-53-15-11-51(12-16-53)52-13-17-54(18-14-52)80-48-50-10-20-60-62(46-50)78-44-36-70-28-26-66-32-40-74-58-8-4-2-6-56(58)72-38-30-64-22-24-68-34-42-76-60;2*1-43(2,3)41-11-7-35(8-12-41)33-47-27-19-39(20-28-47)37-15-23-45(24-16-37)31-32-46-25-17-38(18-26-46)40-21-29-48(30-22-40)34-36-9-13-42(14-10-36)44(4,5)6;8*2-1(3,4)8(5,6)7/h1-20,45-46H,21-44,47-48H2;2*7-30H,31-34H2,1-6H3;8*(H,5,6,7)/q;2*+4;;;;;;;;/p-8
• InChIKey: IISSVRGDULQYIZ-UHFFFAOYSA-F
• XLogP: 24.64
• TPSA: 654.78 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3569.63
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)?

The IUPAC name of bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate) (CID 11982389) is bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate) is CC(C)(C)c1ccc(C[n+]2ccc(-c3cc[n+](CC[n+]4ccc(-c5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc(C[n+]2ccc(-c3cc[n+](CC[n+]4ccc(-c5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccc(-c4ccc(OCc5ccc6c(c5)OCCOCCOCCOc5ccccc5OCCOCCOCCO6)cc4)cc3)cc1OCCOCCOCCO2.

What is the InChIKey of bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)?

The InChIKey is IISSVRGDULQYIZ-UHFFFAOYSA-F. The full InChI is InChI=1S/C62H74O18.2C44H50N4.8CHF3O3S/c1-3-7-57-55(5-1)71-37-29-63-21-23-67-33-41-75-59-19-9-49(45-61(59)77-43-35-69-27-25-65-31-39-73-57)47-79-53-15-11-51(12-16-53)52-13-17-54(18-14-52)80-48-50-10-20-60-62(46-50)78-44-36-70-28-26-66-32-40-74-58-8-4-2-6-56(58)72-38-30-64-22-24-68-34-42-76-60;2*1-43(2,3)41-11-7-35(8-12-41)33-47-27-19-39(20-28-47)37-15-23-45(24-16-37)31-32-46-25-17-38(18-26-46)40-21-29-48(30-22-40)34-36-9-13-42(14-10-36)44(4,5)6;8*2-1(3,4)8(5,6)7/h1-20,45-46H,21-44,47-48H2;2*7-30H,31-34H2,1-6H3;8*(H,5,6,7)/q;2*+4;;;;;;;;/p-8.

What are the key properties of bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)?

bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate) has a molecular weight of 3569.63 g/mol, XLogP of 24.64, 25 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate) is sourced from PubChem (CID 11982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).