methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate

C53H36F10N4O4+4 — CID 170396451

About methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate

methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate (PubChem CID 170396451) has the molecular formula C53H36F10N4O4+4 and a molecular weight of 982.87 g/mol. Its IUPAC name is methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate
• PubChem CID: 170396451
• Molecular Formula: C53H36F10N4O4+4
• Molecular Weight: 982.87 g/mol
• Exact Mass: 982.26
• IUPAC Name: methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc3[n+](c2)Cc2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]2Cc2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]2C[n+]2cc(-c4ccc(C(=O)OC)cc4)ccc2-3)cc1
• InChI: InChI=1S/C53H36F10N4O4/c1-70-50(68)32-7-3-30(4-8-32)34-11-15-44-45-16-12-35(31-5-9-33(10-6-31)51(69)71-2)24-66(45)29-67-28-39(53(61,62)63)14-18-47(67)49-37(20-41(55)22-43(49)57)26-65-27-38(52(58,59)60)13-17-46(65)48-36(25-64(44)23-34)19-40(54)21-42(48)56/h3-24,27-28H,25-26,29H2,1-2H3/q+4
• InChIKey: UZEHYJBYYIFKBB-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 68.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.87
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate?

The IUPAC name of methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate (CID 170396451) is methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate.

What is the SMILES notation for methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate?

The canonical SMILES for methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate is COC(=O)c1ccc(-c2ccc3[n+](c2)Cc2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]2Cc2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]2C[n+]2cc(-c4ccc(C(=O)OC)cc4)ccc2-3)cc1.

What is the InChIKey of methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate?

The InChIKey is UZEHYJBYYIFKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36F10N4O4/c1-70-50(68)32-7-3-30(4-8-32)34-11-15-44-45-16-12-35(31-5-9-33(10-6-31)51(69)71-2)24-66(45)29-67-28-39(53(61,62)63)14-18-47(67)49-37(20-41(55)22-43(49)57)26-65-27-38(52(58,59)60)13-17-46(65)48-36(25-64(44)23-34)19-40(54)21-42(48)56/h3-24,27-28H,25-26,29H2,1-2H3/q+4.

What are the key properties of methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate?

methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate has a molecular weight of 982.87 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[24,26,37,39-tetrafluoro-11-(4-methoxycarbonylphenyl)-5,31-bis(trifluoromethyl)-7,9,20,33-tetrazoniaheptacyclo[33.4.0.02,7.09,14.015,20.022,27.028,33]nonatriaconta-1(35),2(7),3,5,9(14),10,12,15(20),16,18,22(27),23,25,28(33),29,31,36,38-octadecaen-18-yl]benzoate is sourced from PubChem (CID 170396451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).