15-perylen-2-yl-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

C56H49N3O6 — CID 140920224

IUPAC15-perylen-2-yl-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
SMILESc1cc2cccc3c4cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)cc5cccc(c(c1)c23)c54
InChIInChI=1S/C56H49N3O6/c1-4-40-5-2-9-49-50-37-44(36-43-6-3-8-48(54(43)50)47(7-1)53(40)49)59-24-26-60-28-30-62-32-34-64-45-18-12-38(13-19-45)51-22-16-41-10-11-42-17-23-52(58-56(42)55(41)57-51)39-14-20-46(21-15-39)65-35-33-63-31-29-61-27-25-59/h1-23,36-37H,24-35H2
InChIKeyCNIOZIHCADNDQJ-UHFFFAOYSA-N
MW860.02 g/mol
LogP11.51
Rot. Bonds1

About 15-perylen-2-yl-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-perylen-2-yl-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 140920224) has the molecular formula C56H49N3O6 and a molecular weight of 860.02 g/mol. Its IUPAC name is 15-perylen-2-yl-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-perylen-2-yl-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 CID140920224
Molecular FormulaC56H49N3O6
Molecular Weight860.02 g/mol
Exact Mass859.36
IUPAC Name15-perylen-2-yl-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
SMILESc1cc2cccc3c4cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)cc5cccc(c(c1)c23)c54
InChIInChI=1S/C56H49N3O6/c1-4-40-5-2-9-49-50-37-44(36-43-6-3-8-48(54(43)50)47(7-1)53(40)49)59-24-26-60-28-30-62-32-34-64-45-18-12-38(13-19-45)51-22-16-41-10-11-42-17-23-52(58-56(42)55(41)57-51)39-14-20-46(21-15-39)65-35-33-63-31-29-61-27-25-59/h1-23,36-37H,24-35H2
InChIKeyCNIOZIHCADNDQJ-UHFFFAOYSA-N
XLogP11.51
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.02
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-perylen-2-yl-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-perylen-2-yl-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-perylen-2-yl-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 140920224) is 15-perylen-2-yl-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-perylen-2-yl-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-perylen-2-yl-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 c1cc2cccc3c4cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)cc5cccc(c(c1)c23)c54.
What is the InChIKey of 15-perylen-2-yl-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 CNIOZIHCADNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49N3O6/c1-4-40-5-2-9-49-50-37-44(36-43-6-3-8-48(54(43)50)47(7-1)53(40)49)59-24-26-60-28-30-62-32-34-64-45-18-12-38(13-19-45)51-22-16-41-10-11-42-17-23-52(58-56(42)55(41)57-51)39-14-20-46(21-15-39)65-35-33-63-31-29-61-27-25-59/h1-23,36-37H,24-35H2.
What are the key properties of 15-perylen-2-yl-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-perylen-2-yl-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 860.02 g/mol, XLogP of 11.51, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-perylen-2-yl-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 140920224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).