5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene

C80H90N8O8 — CID 137177966

IUPAC5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene
SMILESCCCCOc1c2c(c(OCCCC)c3ccccc13)-c1nc-2nc2nc(nc3[nH]c([nH]c4nc(n1)-c1c-4c(OCCCC)c4ccccc4c1OCCCC)c1c(OCCCC)c4ccccc4c(OCCCC)c31)-c1c-2c(OCCCC)c2ccccc2c1OCCCC
InChIInChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
InChIKeyBFXKASLQHBYWIJ-UHFFFAOYSA-N
MW1291.65 g/mol
LogP20.82
Rot. Bonds32

About 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene

5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene (PubChem CID 137177966) has the molecular formula C80H90N8O8 and a molecular weight of 1291.65 g/mol. Its IUPAC name is 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene.

Molecular Properties

Compound Name5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene
PubChem CID137177966
Molecular FormulaC80H90N8O8
Molecular Weight1291.65 g/mol
Exact Mass1290.69
IUPAC Name5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene
SMILESCCCCOc1c2c(c(OCCCC)c3ccccc13)-c1nc-2nc2nc(nc3[nH]c([nH]c4nc(n1)-c1c-4c(OCCCC)c4ccccc4c1OCCCC)c1c(OCCCC)c4ccccc4c(OCCCC)c31)-c1c-2c(OCCCC)c2ccccc2c1OCCCC
InChIInChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
InChIKeyBFXKASLQHBYWIJ-UHFFFAOYSA-N
XLogP20.82
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.65
LogP ≤ 520.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene?
The IUPAC name of 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene (CID 137177966) is 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene.
What is the SMILES notation for 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene?
The canonical SMILES for 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene is CCCCOc1c2c(c(OCCCC)c3ccccc13)-c1nc-2nc2nc(nc3[nH]c([nH]c4nc(n1)-c1c-4c(OCCCC)c4ccccc4c1OCCCC)c1c(OCCCC)c4ccccc4c(OCCCC)c31)-c1c-2c(OCCCC)c2ccccc2c1OCCCC.
What is the InChIKey of 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene?
The InChIKey is BFXKASLQHBYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88).
What are the key properties of 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene?
5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene has a molecular weight of 1291.65 g/mol, XLogP of 20.82, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3(56),4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,42(53),43,45,47,49,51-heptacosaene is sourced from PubChem (CID 137177966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).