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-4,6,8,22,24,26-hexaene

C96H172N8O8 — CID 134081347

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-4,6,8,22,24,26-hexaene
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1NC2NC2NC(NC3NC(NC4NC(N1)C1CC(OCCCCCCCC)C(OCCCCCCCC)CC41)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc13)C1CC(OCCCCCCCC)C(OCCCCCCCC)CC21
InChIInChI=1S/C96H172N8O8/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/h65-66,71-72,75-78,83-86,89-104H,9-64,67-70H2,1-8H3
InChIKeyOMBMPFZJTPKQHC-UHFFFAOYSA-N
MW1566.48 g/mol
LogP23.46
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-4,6,8,22,24,26-hexaene

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-4,6,8,22,24,26-hexaene (PubChem CID 134081347) has the molecular formula C96H172N8O8 and a molecular weight of 1566.48 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-4,6,8,22,24,26-hexaene.

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-4,6,8,22,24,26-hexaene
PubChem CID134081347
Molecular FormulaC96H172N8O8
Molecular Weight1566.48 g/mol
Exact Mass1565.33
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-4,6,8,22,24,26-hexaene
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1NC2NC2NC(NC3NC(NC4NC(N1)C1CC(OCCCCCCCC)C(OCCCCCCCC)CC41)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc13)C1CC(OCCCCCCCC)C(OCCCCCCCC)CC21
InChIInChI=1S/C96H172N8O8/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/h65-66,71-72,75-78,83-86,89-104H,9-64,67-70H2,1-8H3
InChIKeyOMBMPFZJTPKQHC-UHFFFAOYSA-N
XLogP23.46
TPSA170.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001566.48
LogP ≤ 523.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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-4,6,8,22,24,26-hexaene 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-4,6,8,22,24,26-hexaene?
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-4,6,8,22,24,26-hexaene (CID 134081347) 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-4,6,8,22,24,26-hexaene.
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-4,6,8,22,24,26-hexaene?
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-4,6,8,22,24,26-hexaene is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1NC2NC2NC(NC3NC(NC4NC(N1)C1CC(OCCCCCCCC)C(OCCCCCCCC)CC41)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc13)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-4,6,8,22,24,26-hexaene?
The InChIKey is OMBMPFZJTPKQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H172N8O8/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/h65-66,71-72,75-78,83-86,89-104H,9-64,67-70H2,1-8H3.
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-4,6,8,22,24,26-hexaene?
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-4,6,8,22,24,26-hexaene has a molecular weight of 1566.48 g/mol, XLogP of 23.46, 64 rotatable bonds, 8 hydrogen bond donors, and 16 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-4,6,8,22,24,26-hexaene is sourced from PubChem (CID 134081347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).