methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate

C45H36BF9N6O15S3 — CID 158809952

About methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate (PubChem CID 158809952) has the molecular formula C45H36BF9N6O15S3 and a molecular weight of 1178.80 g/mol. Its IUPAC name is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate
• PubChem CID: 158809952
• Molecular Formula: C45H36BF9N6O15S3
• Molecular Weight: 1178.80 g/mol
• Exact Mass: 1178.14
• IUPAC Name: methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate
• SMILES: COC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=S(=O)(Oc1cc2c(cn1)[nH]c1nccc(OS(=O)(=O)C(F)(F)F)c12)C(F)(F)F
• InChI: InChI=1S/C19H12F3N3O5S.C14H19BO4.C12H5F6N3O6S2/c1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;13-11(14,15)28(22,23)26-7-1-2-19-10-9(7)5-3-8(20-4-6(5)21-10)27-29(24,25)12(16,17)18/h2-9H,1H3,(H,23,25);6-9H,1-5H3;1-4H,(H,19,21)
• InChIKey: IUOASOTXCCIPIR-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 284.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.80
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?

The IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate (CID 158809952) is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate.

What is the SMILES notation for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?

The canonical SMILES for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate is COC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=S(=O)(Oc1cc2c(cn1)[nH]c1nccc(OS(=O)(=O)C(F)(F)F)c12)C(F)(F)F.

What is the InChIKey of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?

The InChIKey is IUOASOTXCCIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O5S.C14H19BO4.C12H5F6N3O6S2/c1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;13-11(14,15)28(22,23)26-7-1-2-19-10-9(7)5-3-8(20-4-6(5)21-10)27-29(24,25)12(16,17)18/h2-9H,1H3,(H,23,25);6-9H,1-5H3;1-4H,(H,19,21).

What are the key properties of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate has a molecular weight of 1178.80 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158809952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).