24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C96H88B3BrN2O6 — CID 158079804

About 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158079804) has the molecular formula C96H88B3BrN2O6 and a molecular weight of 1478.11 g/mol. Its IUPAC name is 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158079804
• Molecular Formula: C96H88B3BrN2O6
• Molecular Weight: 1478.11 g/mol
• Exact Mass: 1476.61
• IUPAC Name: 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4cc(Br)ccc4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/C45H38BNO2.C39H26BrN.C12H24B2O4/c1-43(2)39-25-34-32-19-13-11-17-30(32)29-16-10-12-18-31(29)33(34)23-35(39)36-24-38-37-22-27(46-48-44(3,4)45(5,6)49-46)20-21-41(37)47(42(38)26-40(36)43)28-14-8-7-9-15-28;1-39(2)35-21-30-28-15-9-7-13-26(28)25-12-6-8-14-27(25)29(30)19-31(35)32-20-34-33-18-23(40)16-17-37(33)41(38(34)22-36(32)39)24-10-4-3-5-11-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-26H,1-6H3;3-22H,1-2H3;1-8H3
• InChIKey: FMUUGUHNEDINOO-UHFFFAOYSA-N
• XLogP: 24.41
• TPSA: 65.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.11
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158079804) is 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4cc(Br)ccc4n(-c4ccccc4)c3cc21.

What is the InChIKey of 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FMUUGUHNEDINOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38BNO2.C39H26BrN.C12H24B2O4/c1-43(2)39-25-34-32-19-13-11-17-30(32)29-16-10-12-18-31(29)33(34)23-35(39)36-24-38-37-22-27(46-48-44(3,4)45(5,6)49-46)20-21-41(37)47(42(38)26-40(36)43)28-14-8-7-9-15-28;1-39(2)35-21-30-28-15-9-7-13-26(28)25-12-6-8-14-27(25)29(30)19-31(35)32-20-34-33-18-23(40)16-17-37(33)41(38(34)22-36(32)39)24-10-4-3-5-11-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-26H,1-6H3;3-22H,1-2H3;1-8H3.

What are the key properties of 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1478.11 g/mol, XLogP of 24.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24-bromo-32,32-dimethyl-28-phenyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;32,32-dimethyl-28-phenyl-24-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(27),23,25,29-pentadecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158079804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).