tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate

C72H79N3O8 — CID 101377860

IUPACtetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
SMILESCCCCCCCCOC(=O)C1=C/CC#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#C/C=C\1
InChIInChI=1S/C72H79N3O8/c1-5-9-13-17-25-37-49-80-69(76)59-41-29-21-23-31-43-63-53-60(70(77)81-50-38-26-18-14-10-6-2)55-65(73-63)45-33-35-47-67-57-62(72(79)83-52-40-28-20-16-12-8-4)58-68(75-67)48-36-34-46-66-56-61(54-64(74-66)44-32-24-22-30-42-59)71(78)82-51-39-27-19-15-11-7-3/h29,41-42,53-58H,5-20,25-28,30,37-40,49-52H2,1-4H3/b41-29-,59-42+
InChIKeyOUXRDSAJZFMBCG-SWEAMORPSA-N
MW1114.44 g/mol
LogP13.73
Rot. Bonds32

About tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate

tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate (PubChem CID 101377860) has the molecular formula C72H79N3O8 and a molecular weight of 1114.44 g/mol. Its IUPAC name is tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate.

Molecular Properties

Compound Nametetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
PubChem CID101377860
Molecular FormulaC72H79N3O8
Molecular Weight1114.44 g/mol
Exact Mass1113.59
IUPAC Nametetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
SMILESCCCCCCCCOC(=O)C1=C/CC#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#C/C=C\1
InChIInChI=1S/C72H79N3O8/c1-5-9-13-17-25-37-49-80-69(76)59-41-29-21-23-31-43-63-53-60(70(77)81-50-38-26-18-14-10-6-2)55-65(73-63)45-33-35-47-67-57-62(72(79)83-52-40-28-20-16-12-8-4)58-68(75-67)48-36-34-46-66-56-61(54-64(74-66)44-32-24-22-30-42-59)71(78)82-51-39-27-19-15-11-7-3/h29,41-42,53-58H,5-20,25-28,30,37-40,49-52H2,1-4H3/b41-29-,59-42+
InChIKeyOUXRDSAJZFMBCG-SWEAMORPSA-N
XLogP13.73
TPSA143.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.44
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
The IUPAC name of tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate (CID 101377860) is tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate.
What is the SMILES notation for tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
The canonical SMILES for tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate is CCCCCCCCOC(=O)C1=C/CC#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#Cc2cc(C(=O)OCCCCCCCC)cc(n2)C#CC#C/C=C\1.
What is the InChIKey of tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
The InChIKey is OUXRDSAJZFMBCG-SWEAMORPSA-N. The full InChI is InChI=1S/C72H79N3O8/c1-5-9-13-17-25-37-49-80-69(76)59-41-29-21-23-31-43-63-53-60(70(77)81-50-38-26-18-14-10-6-2)55-65(73-63)45-33-35-47-67-57-62(72(79)83-52-40-28-20-16-12-8-4)58-68(75-67)48-36-34-46-66-56-61(54-64(74-66)44-32-24-22-30-42-59)71(78)82-51-39-27-19-15-11-7-3/h29,41-42,53-58H,5-20,25-28,30,37-40,49-52H2,1-4H3/b41-29-,59-42+.
What are the key properties of tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate has a molecular weight of 1114.44 g/mol, XLogP of 13.73, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate is sourced from PubChem (CID 101377860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).