1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

C60H128O8Si8 — CID 139180645

IUPAC1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCCCCCCC[Si@]12C[Si@]3(CCCCCCC)O[Si@]4(CCCCCCC)C[Si@](CCCCCCC)(O1)O[Si@]1(CCCCCCC)C[Si@](CCCCCCC)(O2)O[Si@@](CCCCCCC)(C[Si@](CCCCCCC)(O4)O1)O3
InChIInChI=1S/C60H128O8Si8/c1-9-17-25-33-41-49-69-57-70(50-42-34-26-18-10-2)62-73(53-45-37-29-21-13-5)58-71(61-69,51-43-35-27-19-11-3)67-74(54-46-38-30-22-14-6)59-72(65-69,52-44-36-28-20-12-4)63-75(66-70,55-47-39-31-23-15-7)60-76(64-74,68-73)56-48-40-32-24-16-8/h9-60H2,1-8H3/t69-,70+,71+,72-,73-,74+,75+,76-
InChIKeyDMHNARALFKRKRH-CXQVTWKZSA-N
MW1202.36 g/mol
LogP21.64
Rot. Bonds48

About 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane (PubChem CID 139180645) has the molecular formula C60H128O8Si8 and a molecular weight of 1202.36 g/mol. Its IUPAC name is 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane.

Molecular Properties

Compound Name1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
PubChem CID139180645
Molecular FormulaC60H128O8Si8
Molecular Weight1202.36 g/mol
Exact Mass1200.78
IUPAC Name1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCCCCCCC[Si@]12C[Si@]3(CCCCCCC)O[Si@]4(CCCCCCC)C[Si@](CCCCCCC)(O1)O[Si@]1(CCCCCCC)C[Si@](CCCCCCC)(O2)O[Si@@](CCCCCCC)(C[Si@](CCCCCCC)(O4)O1)O3
InChIInChI=1S/C60H128O8Si8/c1-9-17-25-33-41-49-69-57-70(50-42-34-26-18-10-2)62-73(53-45-37-29-21-13-5)58-71(61-69,51-43-35-27-19-11-3)67-74(54-46-38-30-22-14-6)59-72(65-69,52-44-36-28-20-12-4)63-75(66-70,55-47-39-31-23-15-7)60-76(64-74,68-73)56-48-40-32-24-16-8/h9-60H2,1-8H3/t69-,70+,71+,72-,73-,74+,75+,76-
InChIKeyDMHNARALFKRKRH-CXQVTWKZSA-N
XLogP21.64
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.36
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The IUPAC name of 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane (CID 139180645) is 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane.
What is the SMILES notation for 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The canonical SMILES for 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane is CCCCCCC[Si@]12C[Si@]3(CCCCCCC)O[Si@]4(CCCCCCC)C[Si@](CCCCCCC)(O1)O[Si@]1(CCCCCCC)C[Si@](CCCCCCC)(O2)O[Si@@](CCCCCCC)(C[Si@](CCCCCCC)(O4)O1)O3.
What is the InChIKey of 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The InChIKey is DMHNARALFKRKRH-CXQVTWKZSA-N. The full InChI is InChI=1S/C60H128O8Si8/c1-9-17-25-33-41-49-69-57-70(50-42-34-26-18-10-2)62-73(53-45-37-29-21-13-5)58-71(61-69,51-43-35-27-19-11-3)67-74(54-46-38-30-22-14-6)59-72(65-69,52-44-36-28-20-12-4)63-75(66-70,55-47-39-31-23-15-7)60-76(64-74,68-73)56-48-40-32-24-16-8/h9-60H2,1-8H3/t69-,70+,71+,72-,73-,74+,75+,76-.
What are the key properties of 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane has a molecular weight of 1202.36 g/mol, XLogP of 21.64, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7,9,11,13,15-octaheptyl-2,4,6,8,10,12,14,16-octaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane is sourced from PubChem (CID 139180645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).