2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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

C96H120Br8O8 — CID 12036408

About 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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

2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 12036408) has the molecular formula C96H120Br8O8 and a molecular weight of 2041.24 g/mol. Its IUPAC name is 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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: 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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: 12036408
• Molecular Formula: C96H120Br8O8
• Molecular Weight: 2041.24 g/mol
• Exact Mass: 2032.25
• IUPAC Name: 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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)cc1C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C2Br
• InChI: InChI=1S/C96H120Br8O8/c1-89(2,3)49-33-57-73(97)59-35-50(90(4,5)6)37-61(82(59)106-26)75(99)63-39-52(92(10,11)12)41-65(84(63)108-28)77(101)67-43-54(94(16,17)18)45-69(86(67)110-30)79(103)71-47-56(96(22,23)24)48-72(88(71)112-32)80(104)70-46-55(95(19,20)21)44-68(87(70)111-31)78(102)66-42-53(93(13,14)15)40-64(85(66)109-29)76(100)62-38-51(91(7,8)9)36-60(83(62)107-27)74(98)58(34-49)81(57)105-25/h33-48,73-80H,1-32H3
• InChIKey: JLXZIWBYFSAYQF-UHFFFAOYSA-N
• XLogP: 30.32
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2041.24
LogP ≤ 5	30.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 12036408) is 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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)cc1C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C(Br)c1cc(C(C)(C)C)cc(c1OC)C2Br.

What is the InChIKey of 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 JLXZIWBYFSAYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H120Br8O8/c1-89(2,3)49-33-57-73(97)59-35-50(90(4,5)6)37-61(82(59)106-26)75(99)63-39-52(92(10,11)12)41-65(84(63)108-28)77(101)67-43-54(94(16,17)18)45-69(86(67)110-30)79(103)71-47-56(96(22,23)24)48-72(88(71)112-32)80(104)70-46-55(95(19,20)21)44-68(87(70)111-31)78(102)66-42-53(93(13,14)15)40-64(85(66)109-29)76(100)62-38-51(91(7,8)9)36-60(83(62)107-27)74(98)58(34-49)81(57)105-25/h33-48,73-80H,1-32H3.

What are the key properties of 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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?

2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 2041.24 g/mol, XLogP of 30.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[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 12036408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).