6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne

C57H51N3O9 — CID 46221869

IUPAC6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne
SMILESCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCC)cc(n3)C#CC3(OC)C=CC(OC)(C#Cc4cc(OCC)cc(n4)C#CC4(OC)C=CC(OC)(C#C2)C=C4)C=C3)C=C1
InChIInChI=1S/C57H51N3O9/c1-10-67-49-37-43-13-19-52(61-4)25-29-54(63-6,30-26-52)21-15-45-39-50(68-11-2)41-47(59-45)17-23-56(65-8)33-35-57(66-9,36-34-56)24-18-48-42-51(69-12-3)40-46(60-48)16-22-55(64-7)31-27-53(62-5,28-32-55)20-14-44(38-49)58-43/h25-42H,10-12H2,1-9H3
InChIKeyPWZDFBPNPBGVHK-UHFFFAOYSA-N
MW922.05 g/mol
LogP6.28
Rot. Bonds12

About 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne

6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne (PubChem CID 46221869) has the molecular formula C57H51N3O9 and a molecular weight of 922.05 g/mol. Its IUPAC name is 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne.

Molecular Properties

Compound Name6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne
PubChem CID46221869
Molecular FormulaC57H51N3O9
Molecular Weight922.05 g/mol
Exact Mass921.36
IUPAC Name6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne
SMILESCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCC)cc(n3)C#CC3(OC)C=CC(OC)(C#Cc4cc(OCC)cc(n4)C#CC4(OC)C=CC(OC)(C#C2)C=C4)C=C3)C=C1
InChIInChI=1S/C57H51N3O9/c1-10-67-49-37-43-13-19-52(61-4)25-29-54(63-6,30-26-52)21-15-45-39-50(68-11-2)41-47(59-45)17-23-56(65-8)33-35-57(66-9,36-34-56)24-18-48-42-51(69-12-3)40-46(60-48)16-22-55(64-7)31-27-53(62-5,28-32-55)20-14-44(38-49)58-43/h25-42H,10-12H2,1-9H3
InChIKeyPWZDFBPNPBGVHK-UHFFFAOYSA-N
XLogP6.28
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.05
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
The IUPAC name of 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne (CID 46221869) is 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne.
What is the SMILES notation for 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
The canonical SMILES for 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne is CCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCC)cc(n3)C#CC3(OC)C=CC(OC)(C#Cc4cc(OCC)cc(n4)C#CC4(OC)C=CC(OC)(C#C2)C=C4)C=C3)C=C1.
What is the InChIKey of 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
The InChIKey is PWZDFBPNPBGVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O9/c1-10-67-49-37-43-13-19-52(61-4)25-29-54(63-6,30-26-52)21-15-45-39-50(68-11-2)41-47(59-45)17-23-56(65-8)33-35-57(66-9,36-34-56)24-18-48-42-51(69-12-3)40-46(60-48)16-22-55(64-7)31-27-53(62-5,28-32-55)20-14-44(38-49)58-43/h25-42H,10-12H2,1-9H3.
What are the key properties of 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne has a molecular weight of 922.05 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19,32-triethoxy-1,11,14,24,27,37-hexamethoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne is sourced from PubChem (CID 46221869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).