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-(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)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)

C152H170F24N8O42S8 — CID 11982374

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-(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)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-(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)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 11982374) has the molecular formula C152H170F24N8O42S8 and a molecular weight of 3493.53 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-(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)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-(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)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: 11982374
• Molecular Formula: C152H170F24N8O42S8
• Molecular Weight: 3493.53 g/mol
• Exact Mass: 3490.88
• 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-(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)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(OCc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc3)cc1OCCOCCOCCO2
• InChI: InChI=1S/C56H70O18.2C44H50N4.8CHF3O3S/c1-3-7-51-49(5-1)65-33-25-57-17-19-61-29-37-69-53-15-9-45(41-55(53)71-39-31-63-23-21-59-27-35-67-51)43-73-47-11-13-48(14-12-47)74-44-46-10-16-54-56(42-46)72-40-32-64-24-22-60-28-36-68-52-8-4-2-6-50(52)66-34-26-58-18-20-62-30-38-70-54;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/h1-16,41-42H,17-40,43-44H2;2*7-30H,31-34H2,1-6H3;8*(H,5,6,7)/q;2*+4;;;;;;;;/p-8
• InChIKey: NUBLFSHVCNQYHH-UHFFFAOYSA-F
• XLogP: 22.97
• TPSA: 654.78 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 24
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3493.53
LogP ≤ 5	22.97
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-(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)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-(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)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 11982374) 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-(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)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-(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)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-(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)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(OCc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)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-(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)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 NUBLFSHVCNQYHH-UHFFFAOYSA-F. The full InChI is InChI=1S/C56H70O18.2C44H50N4.8CHF3O3S/c1-3-7-51-49(5-1)65-33-25-57-17-19-61-29-37-69-53-15-9-45(41-55(53)71-39-31-63-23-21-59-27-35-67-51)43-73-47-11-13-48(14-12-47)74-44-46-10-16-54-56(42-46)72-40-32-64-24-22-60-28-36-68-52-8-4-2-6-50(52)66-34-26-58-18-20-62-30-38-70-54;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/h1-16,41-42H,17-40,43-44H2;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-(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)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-(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)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 3493.53 g/mol, XLogP of 22.97, 24 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-(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)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 11982374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).