6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C96H146N8O8 — CID 135408812

IUPAC6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc41)-c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-3)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc21
InChIInChI=1S/C96H146N8O8/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5/h65-72H,9-64H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyURYRXSHEJQXAAO-UHFFFAOYSA-N
MW1540.27 g/mol
LogP28.78
Rot. Bonds64

About 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135408812) has the molecular formula C96H146N8O8 and a molecular weight of 1540.27 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135408812
Molecular FormulaC96H146N8O8
Molecular Weight1540.27 g/mol
Exact Mass1539.13
IUPAC Name6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc41)-c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-3)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc21
InChIInChI=1S/C96H146N8O8/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5/h65-72H,9-64H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyURYRXSHEJQXAAO-UHFFFAOYSA-N
XLogP28.78
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.27
LogP ≤ 528.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135408812) is 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc41)-c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-3)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is URYRXSHEJQXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H146N8O8/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5/h65-72H,9-64H2,1-8H3,(H2,97,98,99,100,101,102,103,104).
What are the key properties of 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1540.27 g/mol, XLogP of 28.78, 64 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135408812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).