22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene

C70H59B3N2O4 — CID 169037992

About 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene

22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene (PubChem CID 169037992) has the molecular formula C70H59B3N2O4 and a molecular weight of 1024.69 g/mol. Its IUPAC name is 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene.

Molecular Properties

• Compound Name: 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene
• PubChem CID: 169037992
• Molecular Formula: C70H59B3N2O4
• Molecular Weight: 1024.69 g/mol
• Exact Mass: 1024.48
• IUPAC Name: 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cccc5c4B(c4c3cc3c6c4Oc4ccccc4B6c4ccccc4O3)c3c(cc4c6c3Oc3ccccc3B6c3ccccc3O4)N5c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc21
• InChI: InChI=1S/C70H59B3N2O4/c1-67(2)32-34-69(5,6)44-36-40(28-30-42(44)67)74-50-22-17-23-51-60(50)73(61-52(74)38-58-63-65(61)78-56-26-15-11-20-48(56)71(63)46-18-9-13-24-54(46)76-58)62-53(75(51)41-29-31-43-45(37-41)70(7,8)35-33-68(43,3)4)39-59-64-66(62)79-57-27-16-12-21-49(57)72(64)47-19-10-14-25-55(47)77-59/h9-31,36-39H,32-35H2,1-8H3
• InChIKey: PLQAAUNYIJJVQS-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.69
LogP ≤ 5	11.92
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 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene?

The IUPAC name of 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene (CID 169037992) is 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene.

What is the SMILES notation for 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene?

The canonical SMILES for 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene is CC1(C)CCC(C)(C)c2cc(N3c4cccc5c4B(c4c3cc3c6c4Oc4ccccc4B6c4ccccc4O3)c3c(cc4c6c3Oc3ccccc3B6c3ccccc3O4)N5c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc21.

What is the InChIKey of 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene?

The InChIKey is PLQAAUNYIJJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59B3N2O4/c1-67(2)32-34-69(5,6)44-36-40(28-30-42(44)67)74-50-22-17-23-51-60(50)73(61-52(74)38-58-63-65(61)78-56-26-15-11-20-48(56)71(63)46-18-9-13-24-54(46)76-58)62-53(75(51)41-29-31-43-45(37-41)70(7,8)35-33-68(43,3)4)39-59-64-66(62)79-57-27-16-12-21-49(57)72(64)47-19-10-14-25-55(47)77-59/h9-31,36-39H,32-35H2,1-8H3.

What are the key properties of 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene?

22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene has a molecular weight of 1024.69 g/mol, XLogP of 11.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene is sourced from PubChem (CID 169037992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).