1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne

C50H58N2O6 — CID 46221675

IUPAC1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
SMILESCCCCCCCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)C=CC(OC)(C#C2)C=C3)C=C1
InChIInChI=1S/C50H58N2O6/c1-7-9-11-13-15-17-35-57-45-37-41-19-23-47(53-3)27-31-49(55-5,32-28-47)25-21-43-39-46(58-36-18-16-14-12-10-8-2)40-44(52-43)22-26-50(56-6)33-29-48(54-4,30-34-50)24-20-42(38-45)51-41/h27-34,37-40H,7-18,35-36H2,1-6H3
InChIKeyDHPYZXPZORTJDE-UHFFFAOYSA-N
MW783.02 g/mol
LogP8.87
Rot. Bonds20

About 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne

1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne (PubChem CID 46221675) has the molecular formula C50H58N2O6 and a molecular weight of 783.02 g/mol. Its IUPAC name is 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne.

Molecular Properties

Compound Name1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
PubChem CID46221675
Molecular FormulaC50H58N2O6
Molecular Weight783.02 g/mol
Exact Mass782.43
IUPAC Name1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
SMILESCCCCCCCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)C=CC(OC)(C#C2)C=C3)C=C1
InChIInChI=1S/C50H58N2O6/c1-7-9-11-13-15-17-35-57-45-37-41-19-23-47(53-3)27-31-49(55-5,32-28-47)25-21-43-39-46(58-36-18-16-14-12-10-8-2)40-44(52-43)22-26-50(56-6)33-29-48(54-4,30-34-50)24-20-42(38-45)51-41/h27-34,37-40H,7-18,35-36H2,1-6H3
InChIKeyDHPYZXPZORTJDE-UHFFFAOYSA-N
XLogP8.87
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.02
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
The IUPAC name of 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne (CID 46221675) is 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne.
What is the SMILES notation for 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
The canonical SMILES for 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne is CCCCCCCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)C=CC(OC)(C#C2)C=C3)C=C1.
What is the InChIKey of 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
The InChIKey is DHPYZXPZORTJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N2O6/c1-7-9-11-13-15-17-35-57-45-37-41-19-23-47(53-3)27-31-49(55-5,32-28-47)25-21-43-39-46(58-36-18-16-14-12-10-8-2)40-44(52-43)22-26-50(56-6)33-29-48(54-4,30-34-50)24-20-42(38-45)51-41/h27-34,37-40H,7-18,35-36H2,1-6H3.
What are the key properties of 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne has a molecular weight of 783.02 g/mol, XLogP of 8.87, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,14,24-tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne is sourced from PubChem (CID 46221675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).