1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide

C85H160Br8N8 — CID 158587076

About 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide

1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide (PubChem CID 158587076) has the molecular formula C85H160Br8N8 and a molecular weight of 1933.50 g/mol. Its IUPAC name is 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide.

Molecular Properties

• Compound Name: 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide
• PubChem CID: 158587076
• Molecular Formula: C85H160Br8N8
• Molecular Weight: 1933.50 g/mol
• Exact Mass: 1924.62
• IUPAC Name: 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide
• SMILES: CCCCCC[N+]1(C)CC[N+]2(C)CC[N+](C)(CCCCCC)Cc3ccc(cc3)C[N+](C)(CCCCCC)CC[N+](CCCCCC)(CC[N+](C)(CCCCCC)Cc3ccc(cc3)C1)CC[N+](C)(CCCCCC)Cc1ccc(cc1)C[N+](C)(CCCCCC)CC2.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C85H160N8.8BrH/c1-15-22-29-36-55-87(9)65-62-86(8)63-66-88(10,56-37-30-23-16-2)75-81-45-51-84(52-46-81)78-91(13,59-40-33-26-19-5)69-72-93(61-42-35-28-21-7,71-68-90(12,58-39-32-25-18-4)77-83-49-43-80(74-87)44-50-83)73-70-92(14,60-41-34-27-20-6)79-85-53-47-82(48-54-85)76-89(11,67-64-86)57-38-31-24-17-3;;;;;;;;/h43-54H,15-42,55-79H2,1-14H3;8*1H/q+8;;;;;;;;/p-8
• InChIKey: KGPAASAOLDBTTC-UHFFFAOYSA-F
• XLogP: -4.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 35
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1933.50
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide?

The IUPAC name of 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide (CID 158587076) is 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide.

What is the SMILES notation for 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide?

The canonical SMILES for 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide is CCCCCC[N+]1(C)CC[N+]2(C)CC[N+](C)(CCCCCC)Cc3ccc(cc3)C[N+](C)(CCCCCC)CC[N+](CCCCCC)(CC[N+](C)(CCCCCC)Cc3ccc(cc3)C1)CC[N+](C)(CCCCCC)Cc1ccc(cc1)C[N+](C)(CCCCCC)CC2.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].

What is the InChIKey of 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide?

The InChIKey is KGPAASAOLDBTTC-UHFFFAOYSA-F. The full InChI is InChI=1S/C85H160N8.8BrH/c1-15-22-29-36-55-87(9)65-62-86(8)63-66-88(10,56-37-30-23-16-2)75-81-45-51-84(52-46-81)78-91(13,59-40-33-26-19-5)69-72-93(61-42-35-28-21-7,71-68-90(12,58-39-32-25-18-4)77-83-49-43-80(74-87)44-50-83)73-70-92(14,60-41-34-27-20-6)79-85-53-47-82(48-54-85)76-89(11,67-64-86)57-38-31-24-17-3;;;;;;;;/h43-54H,15-42,55-79H2,1-14H3;8*1H/q+8;;;;;;;;/p-8.

What are the key properties of 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide?

1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide has a molecular weight of 1933.50 g/mol, XLogP of -4.85, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide is sourced from PubChem (CID 158587076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).