1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne

C66H66N2O6 — CID 46222094

About 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne

1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne (PubChem CID 46222094) has the molecular formula C66H66N2O6 and a molecular weight of 983.26 g/mol. Its IUPAC name is 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne.

Molecular Properties

• Compound Name: 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne
• PubChem CID: 46222094
• Molecular Formula: C66H66N2O6
• Molecular Weight: 983.26 g/mol
• Exact Mass: 982.49
• IUPAC Name: 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne
• SMILES: CCCCCCCCOc1cc2nc(c1)C#CC1(OC)c3ccccc3C(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)c4ccccc4C(OC)(C#C2)c2ccccc23)c2ccccc21
• InChI: InChI=1S/C66H66N2O6/c1-7-9-11-13-15-25-43-73-53-45-49-35-39-63(69-3)55-27-17-21-31-59(55)65(71-5,60-32-22-18-28-56(60)63)41-37-51-47-54(74-44-26-16-14-12-10-8-2)48-52(68-51)38-42-66(72-6)61-33-23-19-29-57(61)64(70-4,40-36-50(46-53)67-49)58-30-20-24-34-62(58)66/h17-24,27-34,45-48H,7-16,25-26,43-44H2,1-6H3
• InChIKey: ZSTOOIKWEWKSLN-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.26
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne?

The IUPAC name of 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne (CID 46222094) is 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne.

What is the SMILES notation for 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne?

The canonical SMILES for 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne is CCCCCCCCOc1cc2nc(c1)C#CC1(OC)c3ccccc3C(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)c4ccccc4C(OC)(C#C2)c2ccccc23)c2ccccc21.

What is the InChIKey of 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne?

The InChIKey is ZSTOOIKWEWKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66N2O6/c1-7-9-11-13-15-25-43-73-53-45-49-35-39-63(69-3)55-27-17-21-31-59(55)65(71-5,60-32-22-18-28-56(60)63)41-37-51-47-54(74-44-26-16-14-12-10-8-2)48-52(68-51)38-42-66(72-6)61-33-23-19-29-57(61)64(70-4,40-36-50(46-53)67-49)58-30-20-24-34-62(58)66/h17-24,27-34,45-48H,7-16,25-26,43-44H2,1-6H3.

What are the key properties of 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne?

1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne has a molecular weight of 983.26 g/mol, XLogP of 12.66, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,11,18,28-tetramethoxy-6,23-dioctoxy-41,48-diazanonacyclo[26.6.6.611,18.14,8.121,25.012,17.029,34.035,40.042,47]octatetraconta-4,6,8(48),12,14,16,21(41),22,24,29,31,33,35,37,39,42,44,46-octadecaen-2,9,19,26-tetrayne is sourced from PubChem (CID 46222094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).