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;tetrakis(trifluoromethanesulfonate)

C110H124F12N4O30S4 — CID 11982661

IUPAC1-[(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;tetrakis(trifluoromethanesulfonate)
SMILESCC(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.c1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccc(-c4ccc(OCc5ccc6c(c5)OCCOCCOCCOc5ccccc5OCCOCCOCCO6)cc4)cc3)cc1OCCOCCOCCO2
InChIInChI=1S/C62H74O18.C44H50N4.4CHF3O3S/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;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;4*2-1(3,4)8(5,6)7/h1-20,45-46H,21-44,47-48H2;7-30H,31-34H2,1-6H3;4*(H,5,6,7)/q;+4;;;;/p-4
InChIKeyGRMJFITZWAJSQW-UHFFFAOYSA-J
MW2338.44 g/mol
LogP16.87
Rot. Bonds16

About 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;tetrakis(trifluoromethanesulfonate)

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;tetrakis(trifluoromethanesulfonate) (PubChem CID 11982661) has the molecular formula C110H124F12N4O30S4 and a molecular weight of 2338.44 g/mol. Its IUPAC name is 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;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[(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;tetrakis(trifluoromethanesulfonate)
PubChem CID11982661
Molecular FormulaC110H124F12N4O30S4
Molecular Weight2338.44 g/mol
Exact Mass2336.70
IUPAC Name1-[(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;tetrakis(trifluoromethanesulfonate)
SMILESCC(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.c1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccc(-c4ccc(OCc5ccc6c(c5)OCCOCCOCCOc5ccccc5OCCOCCOCCO6)cc4)cc3)cc1OCCOCCOCCO2
InChIInChI=1S/C62H74O18.C44H50N4.4CHF3O3S/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;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;4*2-1(3,4)8(5,6)7/h1-20,45-46H,21-44,47-48H2;7-30H,31-34H2,1-6H3;4*(H,5,6,7)/q;+4;;;;/p-4
InChIKeyGRMJFITZWAJSQW-UHFFFAOYSA-J
XLogP16.87
TPSA410.46 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.44
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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'}

Analyze 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;tetrakis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of 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;tetrakis(trifluoromethanesulfonate) (CID 11982661) is 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;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for 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;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for 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;tetrakis(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.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 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;tetrakis(trifluoromethanesulfonate)?
The InChIKey is GRMJFITZWAJSQW-UHFFFAOYSA-J. The full InChI is InChI=1S/C62H74O18.C44H50N4.4CHF3O3S/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;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;4*2-1(3,4)8(5,6)7/h1-20,45-46H,21-44,47-48H2;7-30H,31-34H2,1-6H3;4*(H,5,6,7)/q;+4;;;;/p-4.
What are the key properties of 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;tetrakis(trifluoromethanesulfonate)?
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;tetrakis(trifluoromethanesulfonate) has a molecular weight of 2338.44 g/mol, XLogP of 16.87, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 11982661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).