bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)

C78H88F6N4O22S2 — CID 139181919

About bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)

bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate) (PubChem CID 139181919) has the molecular formula C78H88F6N4O22S2 and a molecular weight of 1611.69 g/mol. Its IUPAC name is bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)
• PubChem CID: 139181919
• Molecular Formula: C78H88F6N4O22S2
• Molecular Weight: 1611.69 g/mol
• Exact Mass: 1610.52
• IUPAC Name: bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)
• SMILES: CC#N.CC#N.COc1cc2c(cc1OC)OCCOCCOCCOc1cc(OC)c(OC)cc1OCCOCCOCCO2.Cc1cc(C)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C)cc(C)c6)cc5)cc4)cc3)cc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C44H42N2O4.C28H40O12.2C2H3N.2CHF3O3S/c1-31-23-32(2)26-41(25-31)43(47)49-29-35-5-9-37(10-6-35)39-13-17-45(18-14-39)21-22-46-19-15-40(16-20-46)38-11-7-36(8-12-38)30-50-44(48)42-27-33(3)24-34(4)28-42;1-29-21-17-25-26(18-22(21)30-2)38-14-10-34-7-8-36-12-16-40-28-20-24(32-4)23(31-3)19-27(28)39-15-11-35-6-5-33-9-13-37-25;2*1-2-3;2*2-1(3,4)8(5,6)7/h5-20,23-28H,21-22,29-30H2,1-4H3;17-20H,5-16H2,1-4H3;2*1H3;2*(H,5,6,7)/q+2;;;;;/p-2
• InChIKey: UNFGMUGNFSUYDK-UHFFFAOYSA-L
• XLogP: 12.42
• TPSA: 333.10 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.69
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)?

The IUPAC name of bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate) (CID 139181919) is bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)?

The canonical SMILES for bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate) is CC#N.CC#N.COc1cc2c(cc1OC)OCCOCCOCCOc1cc(OC)c(OC)cc1OCCOCCOCCO2.Cc1cc(C)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C)cc(C)c6)cc5)cc4)cc3)cc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)?

The InChIKey is UNFGMUGNFSUYDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H42N2O4.C28H40O12.2C2H3N.2CHF3O3S/c1-31-23-32(2)26-41(25-31)43(47)49-29-35-5-9-37(10-6-35)39-13-17-45(18-14-39)21-22-46-19-15-40(16-20-46)38-11-7-36(8-12-38)30-50-44(48)42-27-33(3)24-34(4)28-42;1-29-21-17-25-26(18-22(21)30-2)38-14-10-34-7-8-36-12-16-40-28-20-24(32-4)23(31-3)19-27(28)39-15-11-35-6-5-33-9-13-37-25;2*1-2-3;2*2-1(3,4)8(5,6)7/h5-20,23-28H,21-22,29-30H2,1-4H3;17-20H,5-16H2,1-4H3;2*1H3;2*(H,5,6,7)/q+2;;;;;/p-2.

What are the key properties of bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)?

bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate) has a molecular weight of 1611.69 g/mol, XLogP of 12.42, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139181919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).