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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate)

C72H82F12N4O20S4 — CID 56647165

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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate) (PubChem CID 56647165) has the molecular formula C72H82F12N4O20S4 and a molecular weight of 1679.70 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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate)
• PubChem CID: 56647165
• Molecular Formula: C72H82F12N4O20S4
• Molecular Weight: 1679.70 g/mol
• Exact Mass: 1678.42
• IUPAC Name: 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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(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.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)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C44H50N4.C24H32O8.4CHF3O3S/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;1-2-6-22-21(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;4*2-1(3,4)8(5,6)7/h7-30H,31-34H2,1-6H3;1-8H,9-20H2;4*(H,5,6,7)/q+4;;;;;/p-4
• InChIKey: USSFJRISYZFEOB-UHFFFAOYSA-J
• XLogP: 10.75
• TPSA: 318.16 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.70
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate) (CID 56647165) 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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-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)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate)?

The InChIKey is USSFJRISYZFEOB-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H50N4.C24H32O8.4CHF3O3S/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;1-2-6-22-21(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;4*2-1(3,4)8(5,6)7/h7-30H,31-34H2,1-6H3;1-8H,9-20H2;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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1679.70 g/mol, XLogP of 10.75, 9 rotatable bonds, 0 hydrogen bond donors, and 20 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;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 56647165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).