2,3,6,7,10-pentaoctoxy-11-octyltriphenylene

C66H108O5 — CID 20661268

IUPAC2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
SMILESCCCCCCCCOc1cc2c(cc1CCCCCCCC)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1c1cc(OCCCCCCCC)c(OCCCCCCCC)cc21
InChIInChI=1S/C66H108O5/c1-7-13-19-25-31-37-43-55-49-56-57(50-62(55)67-44-38-32-26-20-14-8-2)59-52-64(69-46-40-34-28-22-16-10-4)66(71-48-42-36-30-24-18-12-6)54-61(59)60-53-65(70-47-41-35-29-23-17-11-5)63(51-58(56)60)68-45-39-33-27-21-15-9-3/h49-54H,7-48H2,1-6H3
InChIKeyAYEXWJALGPYEGB-UHFFFAOYSA-N
MW981.58 g/mol
LogP21.75
Rot. Bonds47

About 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene

2,3,6,7,10-pentaoctoxy-11-octyltriphenylene (PubChem CID 20661268) has the molecular formula C66H108O5 and a molecular weight of 981.58 g/mol. Its IUPAC name is 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene.

Molecular Properties

Compound Name2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
PubChem CID20661268
Molecular FormulaC66H108O5
Molecular Weight981.58 g/mol
Exact Mass980.82
IUPAC Name2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
SMILESCCCCCCCCOc1cc2c(cc1CCCCCCCC)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1c1cc(OCCCCCCCC)c(OCCCCCCCC)cc21
InChIInChI=1S/C66H108O5/c1-7-13-19-25-31-37-43-55-49-56-57(50-62(55)67-44-38-32-26-20-14-8-2)59-52-64(69-46-40-34-28-22-16-10-4)66(71-48-42-36-30-24-18-12-6)54-61(59)60-53-65(70-47-41-35-29-23-17-11-5)63(51-58(56)60)68-45-39-33-27-21-15-9-3/h49-54H,7-48H2,1-6H3
InChIKeyAYEXWJALGPYEGB-UHFFFAOYSA-N
XLogP21.75
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.58
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
CID 102230432
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine
CID 122206739

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene?
The IUPAC name of 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene (CID 20661268) is 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene.
What is the SMILES notation for 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene?
The canonical SMILES for 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene is CCCCCCCCOc1cc2c(cc1CCCCCCCC)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1c1cc(OCCCCCCCC)c(OCCCCCCCC)cc21.
What is the InChIKey of 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene?
The InChIKey is AYEXWJALGPYEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H108O5/c1-7-13-19-25-31-37-43-55-49-56-57(50-62(55)67-44-38-32-26-20-14-8-2)59-52-64(69-46-40-34-28-22-16-10-4)66(71-48-42-36-30-24-18-12-6)54-61(59)60-53-65(70-47-41-35-29-23-17-11-5)63(51-58(56)60)68-45-39-33-27-21-15-9-3/h49-54H,7-48H2,1-6H3.
What are the key properties of 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene?
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene has a molecular weight of 981.58 g/mol, XLogP of 21.75, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10-pentaoctoxy-11-octyltriphenylene is sourced from PubChem (CID 20661268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).