22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene

C64H45B3N2O4 — CID 169037952

About 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene

22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene (PubChem CID 169037952) has the molecular formula C64H45B3N2O4 and a molecular weight of 938.51 g/mol. Its IUPAC name is 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene.

Molecular Properties

• Compound Name: 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
• PubChem CID: 169037952
• Molecular Formula: C64H45B3N2O4
• Molecular Weight: 938.51 g/mol
• Exact Mass: 938.37
• IUPAC Name: 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
• SMILES: c1ccc(N2c3cccc4c3B(c3c2cc2c5c3Oc3ccccc3B5c3ccccc3O2)c2c(cc3c5c2Oc2ccccc2B5c2ccccc2O3)N4c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
• InChI: InChI=1S/C64H45B3N2O4/c1-2-13-41(14-3-1)68-47-19-12-20-48-57(47)67(58-49(68)32-55-60-62(58)72-53-23-10-6-17-45(53)65(60)43-15-4-8-21-51(43)70-55)59-50(69(48)42-27-25-40(26-28-42)64-34-37-29-38(35-64)31-39(30-37)36-64)33-56-61-63(59)73-54-24-11-7-18-46(54)66(61)44-16-5-9-22-52(44)71-56/h1-28,32-33,37-39H,29-31,34-36H2
• InChIKey: PMSUKZPXVQTAJZ-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.51
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

The IUPAC name of 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene (CID 169037952) is 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene.

What is the SMILES notation for 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

The canonical SMILES for 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene is c1ccc(N2c3cccc4c3B(c3c2cc2c5c3Oc3ccccc3B5c3ccccc3O2)c2c(cc3c5c2Oc2ccccc2B5c2ccccc2O3)N4c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.

What is the InChIKey of 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

The InChIKey is PMSUKZPXVQTAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45B3N2O4/c1-2-13-41(14-3-1)68-47-19-12-20-48-57(47)67(58-49(68)32-55-60-62(58)72-53-23-10-6-17-45(53)65(60)43-15-4-8-21-51(43)70-55)59-50(69(48)42-27-25-40(26-28-42)64-34-37-29-38(35-64)31-39(30-37)36-64)33-56-61-63(59)73-54-24-11-7-18-46(54)66(61)44-16-5-9-22-52(44)71-56/h1-28,32-33,37-39H,29-31,34-36H2.

What are the key properties of 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene has a molecular weight of 938.51 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene is sourced from PubChem (CID 169037952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).