15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

C57H55N3O6 — CID 140920155

IUPAC15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(CCCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc21
InChIInChI=1S/C57H55N3O6/c1-2-9-50-48(7-1)49-8-3-4-10-51(49)53-40-41(11-24-52(50)53)6-5-27-60-28-30-61-32-34-63-36-38-65-46-20-14-42(15-21-46)54-25-18-44-12-13-45-19-26-55(59-57(45)56(44)58-54)43-16-22-47(23-17-43)66-39-37-64-35-33-62-31-29-60/h1-4,7-26,40H,5-6,27-39H2
InChIKeyNTHZRZKXWLSRNO-UHFFFAOYSA-N
MW878.08 g/mol
LogP11.35
Rot. Bonds4

About 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (PubChem CID 140920155) has the molecular formula C57H55N3O6 and a molecular weight of 878.08 g/mol. Its IUPAC name is 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.

Molecular Properties

Compound Name15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
PubChem CID140920155
Molecular FormulaC57H55N3O6
Molecular Weight878.08 g/mol
Exact Mass877.41
IUPAC Name15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(CCCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc21
InChIInChI=1S/C57H55N3O6/c1-2-9-50-48(7-1)49-8-3-4-10-51(49)53-40-41(11-24-52(50)53)6-5-27-60-28-30-61-32-34-63-36-38-65-46-20-14-42(15-21-46)54-25-18-44-12-13-45-19-26-55(59-57(45)56(44)58-54)43-16-22-47(23-17-43)66-39-37-64-35-33-62-31-29-60/h1-4,7-26,40H,5-6,27-39H2
InChIKeyNTHZRZKXWLSRNO-UHFFFAOYSA-N
XLogP11.35
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.08
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The IUPAC name of 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (CID 140920155) is 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.
What is the SMILES notation for 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The canonical SMILES for 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is c1ccc2c(c1)c1ccccc1c1cc(CCCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc21.
What is the InChIKey of 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The InChIKey is NTHZRZKXWLSRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N3O6/c1-2-9-50-48(7-1)49-8-3-4-10-51(49)53-40-41(11-24-52(50)53)6-5-27-60-28-30-61-32-34-63-36-38-65-46-20-14-42(15-21-46)54-25-18-44-12-13-45-19-26-55(59-57(45)56(44)58-54)43-16-22-47(23-17-43)66-39-37-64-35-33-62-31-29-60/h1-4,7-26,40H,5-6,27-39H2.
What are the key properties of 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene has a molecular weight of 878.08 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-triphenylen-2-ylpropyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is sourced from PubChem (CID 140920155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).