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-(phenoxymethyl)-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)

C79H88F12N4O21S4 — CID 11194266

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-(phenoxymethyl)-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.c1ccc(OCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1
InChIInChI=1S/C44H50N4.C31H38O9.4CHF3O3S/c1-43(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;1-2-6-27(7-3-1)40-25-26-10-11-30-31(24-26)39-23-19-35-15-14-33-17-21-37-29-9-5-4-8-28(29)36-20-16-32-12-13-34-18-22-38-30;4*2-1(3,4)8(5,6)7/h7-30H,31-34H2,1-6H3;1-11,24H,12-23,25H2;4*(H,5,6,7)/q+4;;;;;/p-4
InChIKeyBDBTYWRIBJLUAG-UHFFFAOYSA-J
MW1785.82 g/mol
LogP12.33
Rot. Bonds12

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-(phenoxymethyl)-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-(phenoxymethyl)-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 11194266) has the molecular formula C79H88F12N4O21S4 and a molecular weight of 1785.82 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-(phenoxymethyl)-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-(phenoxymethyl)-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 CID11194266
Molecular FormulaC79H88F12N4O21S4
Molecular Weight1785.82 g/mol
Exact Mass1784.46
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-(phenoxymethyl)-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.c1ccc(OCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1
InChIInChI=1S/C44H50N4.C31H38O9.4CHF3O3S/c1-43(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;1-2-6-27(7-3-1)40-25-26-10-11-30-31(24-26)39-23-19-35-15-14-33-17-21-37-29-9-5-4-8-28(29)36-20-16-32-12-13-34-18-22-38-30;4*2-1(3,4)8(5,6)7/h7-30H,31-34H2,1-6H3;1-11,24H,12-23,25H2;4*(H,5,6,7)/q+4;;;;;/p-4
InChIKeyBDBTYWRIBJLUAG-UHFFFAOYSA-J
XLogP12.33
TPSA327.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.82
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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-(phenoxymethyl)-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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Related Compounds

5,20-bis[(E)-2-[4,5-dimethoxy-2-(phenoxymethyl)phenyl]vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457227
2-[2-(2-Aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
CID 171037987
2-[2,3-Bis(2-aminoethoxy)-5-[1-[[4-[tris[4-[[4-[3,4,5-tris(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
CID 177658625
1-(2,2-Dimethylpropyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene;1-(2,2-dimethylpropyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]piperazine;2-(2,2-dimethylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;2-(2,2-dimethylpropyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]pyridine;1-(2,2-dimethylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine;1-[(2-methylpropan-2-yl)oxy]-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene;1-[(2-methylpropan-2-yl)oxy]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene;2-[(2-methylpropan-2-yl)oxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 161230639
Bis(acetonitrile);bis(1-(2-methoxyethyl)-4-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;tetrahexafluorophosphate
CID 139037508
Bis(1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;tetrahexafluorophosphate
CID 139092625
Pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene);tetrahexafluorophosphate
CID 139191530
Bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;bis(1-(2-methoxyethyl)-4-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;tetrahexafluorophosphate
CID 139201762
Bis(2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene);1-[(3,5-diphenylphenyl)methyl]-4-[1-[[4-[[4-[1-[(3,5-diphenylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;tetrahexafluorophosphate
CID 168335495
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
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
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-[[3-(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;tetrakis(trifluoromethanesulfonate)
CID 11982493

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-(phenoxymethyl)-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-(phenoxymethyl)-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 11194266) 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-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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.c1ccc(OCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1.
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-(phenoxymethyl)-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 BDBTYWRIBJLUAG-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H50N4.C31H38O9.4CHF3O3S/c1-43(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;1-2-6-27(7-3-1)40-25-26-10-11-30-31(24-26)39-23-19-35-15-14-33-17-21-37-29-9-5-4-8-28(29)36-20-16-32-12-13-34-18-22-38-30;4*2-1(3,4)8(5,6)7/h7-30H,31-34H2,1-6H3;1-11,24H,12-23,25H2;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-(phenoxymethyl)-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-(phenoxymethyl)-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 1785.82 g/mol, XLogP of 12.33, 12 rotatable bonds, 0 hydrogen bond donors, and 21 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-(phenoxymethyl)-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 11194266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).