7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)

C56H32F26N8O12S4 — CID 139184535

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate) (PubChem CID 139184535) has the molecular formula C56H32F26N8O12S4 and a molecular weight of 1631.13 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139184535
• Molecular Formula: C56H32F26N8O12S4
• Molecular Weight: 1631.13 g/mol
• Exact Mass: 1630.06
• IUPAC Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)
• SMILES: C[n+]1cccc(-c2cc3c4cc(-c5ccc[n+](C)c5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(-c7ccc[n+](C)c7)cc(c7cc(-c8ccc[n+](C)c8)c8nc(C(F)(F)C(F)(F)C(F)(F)F)nc2c8c37)c4c56)c1.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
• InChI: InChI=1S/C52H32F14N8.4CHF3O3S/c1-71-13-5-9-25(21-71)29-17-33-34-18-31(27-11-7-15-73(3)23-27)43-40-38(34)36(20-32(28-12-8-16-74(4)24-28)44(40)70-46(69-43)48(55,56)50(59,60)52(64,65)66)35-19-30(26-10-6-14-72(2)22-26)42-39(37(33)35)41(29)67-45(68-42)47(53,54)49(57,58)51(61,62)63;4*2-1(3,4)8(5,6)7/h5-24H,1-4H3;4*(H,5,6,7)/q+4;;;;/p-4
• InChIKey: HEHAWOIIDVKRMX-UHFFFAOYSA-J
• XLogP: 11.81
• TPSA: 295.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.13
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)?

The IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate) (CID 139184535) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate) is C[n+]1cccc(-c2cc3c4cc(-c5ccc[n+](C)c5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(-c7ccc[n+](C)c7)cc(c7cc(-c8ccc[n+](C)c8)c8nc(C(F)(F)C(F)(F)C(F)(F)F)nc2c8c37)c4c56)c1.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.

What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)?

The InChIKey is HEHAWOIIDVKRMX-UHFFFAOYSA-J. The full InChI is InChI=1S/C52H32F14N8.4CHF3O3S/c1-71-13-5-9-25(21-71)29-17-33-34-18-31(27-11-7-15-73(3)23-27)43-40-38(34)36(20-32(28-12-8-16-74(4)24-28)44(40)70-46(69-43)48(55,56)50(59,60)52(64,65)66)35-19-30(26-10-6-14-72(2)22-26)42-39(37(33)35)41(29)67-45(68-42)47(53,54)49(57,58)51(61,62)63;4*2-1(3,4)8(5,6)7/h5-24H,1-4H3;4*(H,5,6,7)/q+4;;;;/p-4.

What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)?

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1631.13 g/mol, XLogP of 11.81, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139184535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).