2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate

C59H68N6O10 — CID 102144072

IUPAC2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate
SMILESO=C(CCCCCCCCCCc1cn(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C59H68N6O10/c66-59(75-45-46-21-26-57-58(41-46)74-40-36-70-32-31-68-34-38-72-56-19-10-9-18-55(56)71-37-33-67-29-30-69-35-39-73-57)20-8-6-4-2-1-3-5-7-15-49-44-65(64-63-49)50-24-22-47(23-25-50)48-42-53(51-16-11-13-27-60-51)62-54(43-48)52-17-12-14-28-61-52/h9-14,16-19,21-28,41-44H,1-8,15,20,29-40,45H2
InChIKeySNBMGNVGAMSXOZ-UHFFFAOYSA-N
MW1021.22 g/mol
LogP10.55
Rot. Bonds17

About 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate

2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate (PubChem CID 102144072) has the molecular formula C59H68N6O10 and a molecular weight of 1021.22 g/mol. Its IUPAC name is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate.

Molecular Properties

Compound Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate
PubChem CID102144072
Molecular FormulaC59H68N6O10
Molecular Weight1021.22 g/mol
Exact Mass1020.50
IUPAC Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate
SMILESO=C(CCCCCCCCCCc1cn(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C59H68N6O10/c66-59(75-45-46-21-26-57-58(41-46)74-40-36-70-32-31-68-34-38-72-56-19-10-9-18-55(56)71-37-33-67-29-30-69-35-39-73-57)20-8-6-4-2-1-3-5-7-15-49-44-65(64-63-49)50-24-22-47(23-25-50)48-42-53(51-16-11-13-27-60-51)62-54(43-48)52-17-12-14-28-61-52/h9-14,16-19,21-28,41-44H,1-8,15,20,29-40,45H2
InChIKeySNBMGNVGAMSXOZ-UHFFFAOYSA-N
XLogP10.55
TPSA169.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.22
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate?
The IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate (CID 102144072) is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate.
What is the SMILES notation for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate?
The canonical SMILES for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate is O=C(CCCCCCCCCCc1cn(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate?
The InChIKey is SNBMGNVGAMSXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68N6O10/c66-59(75-45-46-21-26-57-58(41-46)74-40-36-70-32-31-68-34-38-72-56-19-10-9-18-55(56)71-37-33-67-29-30-69-35-39-73-57)20-8-6-4-2-1-3-5-7-15-49-44-65(64-63-49)50-24-22-47(23-25-50)48-42-53(51-16-11-13-27-60-51)62-54(43-48)52-17-12-14-28-61-52/h9-14,16-19,21-28,41-44H,1-8,15,20,29-40,45H2.
What are the key properties of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate?
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate has a molecular weight of 1021.22 g/mol, XLogP of 10.55, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate is sourced from PubChem (CID 102144072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).