2-octyl-3,6,7,10,11-pentapentoxytriphenylene

C51H78O5 — CID 59725456

IUPAC2-octyl-3,6,7,10,11-pentapentoxytriphenylene
SMILESCCCCCCCCc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C51H78O5/c1-7-13-19-20-21-22-28-40-34-41-42(35-47(40)52-29-23-14-8-2)44-37-49(54-31-25-16-10-4)51(56-33-27-18-12-6)39-46(44)45-38-50(55-32-26-17-11-5)48(36-43(41)45)53-30-24-15-9-3/h34-39H,7-33H2,1-6H3
InChIKeyLLXBZMMLBBOHLO-UHFFFAOYSA-N
MW771.18 g/mol
LogP15.89
Rot. Bonds32

About 2-octyl-3,6,7,10,11-pentapentoxytriphenylene

2-octyl-3,6,7,10,11-pentapentoxytriphenylene (PubChem CID 59725456) has the molecular formula C51H78O5 and a molecular weight of 771.18 g/mol. Its IUPAC name is 2-octyl-3,6,7,10,11-pentapentoxytriphenylene.

Molecular Properties

Compound Name2-octyl-3,6,7,10,11-pentapentoxytriphenylene
PubChem CID59725456
Molecular FormulaC51H78O5
Molecular Weight771.18 g/mol
Exact Mass770.58
IUPAC Name2-octyl-3,6,7,10,11-pentapentoxytriphenylene
SMILESCCCCCCCCc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C51H78O5/c1-7-13-19-20-21-22-28-40-34-41-42(35-47(40)52-29-23-14-8-2)44-37-49(54-31-25-16-10-4)51(56-33-27-18-12-6)39-46(44)45-38-50(55-32-26-17-11-5)48(36-43(41)45)53-30-24-15-9-3/h34-39H,7-33H2,1-6H3
InChIKeyLLXBZMMLBBOHLO-UHFFFAOYSA-N
XLogP15.89
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.18
LogP ≤ 515.89
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

2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
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-octyl-3,6,7,10,11-pentapentoxytriphenylene?
The IUPAC name of 2-octyl-3,6,7,10,11-pentapentoxytriphenylene (CID 59725456) is 2-octyl-3,6,7,10,11-pentapentoxytriphenylene.
What is the SMILES notation for 2-octyl-3,6,7,10,11-pentapentoxytriphenylene?
The canonical SMILES for 2-octyl-3,6,7,10,11-pentapentoxytriphenylene is CCCCCCCCc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21.
What is the InChIKey of 2-octyl-3,6,7,10,11-pentapentoxytriphenylene?
The InChIKey is LLXBZMMLBBOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78O5/c1-7-13-19-20-21-22-28-40-34-41-42(35-47(40)52-29-23-14-8-2)44-37-49(54-31-25-16-10-4)51(56-33-27-18-12-6)39-46(44)45-38-50(55-32-26-17-11-5)48(36-43(41)45)53-30-24-15-9-3/h34-39H,7-33H2,1-6H3.
What are the key properties of 2-octyl-3,6,7,10,11-pentapentoxytriphenylene?
2-octyl-3,6,7,10,11-pentapentoxytriphenylene has a molecular weight of 771.18 g/mol, XLogP of 15.89, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3,6,7,10,11-pentapentoxytriphenylene is sourced from PubChem (CID 59725456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).