5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene

C88H120N8O8 — CID 102147081

About 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene

5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene (PubChem CID 102147081) has the molecular formula C88H120N8O8 and a molecular weight of 1417.98 g/mol. Its IUPAC name is 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene.

Molecular Properties

• Compound Name: 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
• PubChem CID: 102147081
• Molecular Formula: C88H120N8O8
• Molecular Weight: 1417.98 g/mol
• Exact Mass: 1416.92
• IUPAC Name: 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
• SMILES: COc1c2cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)N2
• InChI: InChI=1S/C88H120N8O8/c1-81(2,3)49-33-57-73(97-25)58(34-49)90-60-36-51(83(7,8)9)38-62(75(60)99-27)92-64-40-53(85(13,14)15)42-66(77(64)101-29)94-68-44-55(87(19,20)21)46-70(79(68)103-31)96-72-48-56(88(22,23)24)47-71(80(72)104-32)95-69-45-54(86(16,17)18)43-67(78(69)102-30)93-65-41-52(84(10,11)12)39-63(76(65)100-28)91-61-37-50(82(4,5)6)35-59(89-57)74(61)98-26/h33-48,89-96H,1-32H3
• InChIKey: GDGGNHWRGBWXMF-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 170.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.98
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

The IUPAC name of 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene (CID 102147081) is 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene.

What is the SMILES notation for 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

The canonical SMILES for 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene is COc1c2cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)N2.

What is the InChIKey of 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

The InChIKey is GDGGNHWRGBWXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H120N8O8/c1-81(2,3)49-33-57-73(97-25)58(34-49)90-60-36-51(83(7,8)9)38-62(75(60)99-27)92-64-40-53(85(13,14)15)42-66(77(64)101-29)94-68-44-55(87(19,20)21)46-70(79(68)103-31)96-72-48-56(88(22,23)24)47-71(80(72)104-32)95-69-45-54(86(16,17)18)43-67(78(69)102-30)93-65-41-52(84(10,11)12)39-63(76(65)100-28)91-61-37-50(82(4,5)6)35-59(89-57)74(61)98-26/h33-48,89-96H,1-32H3.

What are the key properties of 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene has a molecular weight of 1417.98 g/mol, XLogP of 24.40, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene is sourced from PubChem (CID 102147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).