12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene

C73H43N3O3 — CID 164527921

About 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene

12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene (PubChem CID 164527921) has the molecular formula C73H43N3O3 and a molecular weight of 1010.16 g/mol. Its IUPAC name is 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene.

Molecular Properties

• Compound Name: 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene
• PubChem CID: 164527921
• Molecular Formula: C73H43N3O3
• Molecular Weight: 1010.16 g/mol
• Exact Mass: 1009.33
• IUPAC Name: 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c2c(c1)oc1c2cc2c3c4c(ncc3n3c5cnc6oc7cc8c(cc7c6c5c1c23)C1c2ccccc2C8c2ccccc21)oc1cc2c(cc14)C1c3cccc(c3)C13c1ccccc1C23
• InChI: InChI=1S/C73H43N3O3/c1-72(2,3)37-25-43(34-14-5-4-6-15-34)60-51-29-50-61-53(32-74-70-62(61)49-28-46-47(31-56(49)79-70)67-42-22-11-12-23-52(42)73(67)36-17-13-16-35(24-36)66(46)73)76-54-33-75-71-63(64(54)65(68(50)76)69(51)77-57(60)26-37)48-27-44-45(30-55(48)78-71)59-40-20-9-7-18-38(40)58(44)39-19-8-10-21-41(39)59/h4-33,58-59,66-67H,1-3H3
• InChIKey: PAVCNQFTVBHKLG-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 69.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.16
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene?

The IUPAC name of 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene (CID 164527921) is 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene.

What is the SMILES notation for 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene?

The canonical SMILES for 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene is CC(C)(C)c1cc(-c2ccccc2)c2c(c1)oc1c2cc2c3c4c(ncc3n3c5cnc6oc7cc8c(cc7c6c5c1c23)C1c2ccccc2C8c2ccccc21)oc1cc2c(cc14)C1c3cccc(c3)C13c1ccccc1C23.

What is the InChIKey of 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene?

The InChIKey is PAVCNQFTVBHKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43N3O3/c1-72(2,3)37-25-43(34-14-5-4-6-15-34)60-51-29-50-61-53(32-74-70-62(61)49-28-46-47(31-56(49)79-70)67-42-22-11-12-23-52(42)73(67)36-17-13-16-35(24-36)66(46)73)76-54-33-75-71-63(64(54)65(68(50)76)69(51)77-57(60)26-37)48-27-44-45(30-55(48)78-71)59-40-20-9-7-18-38(40)58(44)39-19-8-10-21-41(39)59/h4-33,58-59,66-67H,1-3H3.

What are the key properties of 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene?

12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene has a molecular weight of 1010.16 g/mol, XLogP of 18.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene is sourced from PubChem (CID 164527921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).