2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene

C57H84O6 — CID 10485782

IUPAC2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
SMILESC=CCCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCCCCC=C)cc1c1cc(OCCCCCCC=C)c(OCCCCC)cc21
InChIInChI=1S/C57H84O6/c1-7-13-19-22-25-31-37-61-55-43-49-46(40-52(55)58-34-28-16-10-4)47-41-53(59-35-29-17-11-5)56(62-38-32-26-23-20-14-8-2)44-50(47)51-45-57(63-39-33-27-24-21-15-9-3)54(42-48(49)51)60-36-30-18-12-6/h7-9,40-45H,1-3,10-39H2,4-6H3
InChIKeyNAADAZFJPXBIDM-UHFFFAOYSA-N
MW865.29 g/mol
LogP17.40
Rot. Bonds39

About 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene

2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene (PubChem CID 10485782) has the molecular formula C57H84O6 and a molecular weight of 865.29 g/mol. Its IUPAC name is 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene.

Molecular Properties

Compound Name2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
PubChem CID10485782
Molecular FormulaC57H84O6
Molecular Weight865.29 g/mol
Exact Mass864.63
IUPAC Name2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
SMILESC=CCCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCCCCC=C)cc1c1cc(OCCCCCCC=C)c(OCCCCC)cc21
InChIInChI=1S/C57H84O6/c1-7-13-19-22-25-31-37-61-55-43-49-46(40-52(55)58-34-28-16-10-4)47-41-53(59-35-29-17-11-5)56(62-38-32-26-23-20-14-8-2)44-50(47)51-45-57(63-39-33-27-24-21-15-9-3)54(42-48(49)51)60-36-30-18-12-6/h7-9,40-45H,1-3,10-39H2,4-6H3
InChIKeyNAADAZFJPXBIDM-UHFFFAOYSA-N
XLogP17.40
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.29
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329

Frequently Asked Questions

What is the IUPAC name of 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene?
The IUPAC name of 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene (CID 10485782) is 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene.
What is the SMILES notation for 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene?
The canonical SMILES for 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene is C=CCCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCCCCC=C)cc1c1cc(OCCCCCCC=C)c(OCCCCC)cc21.
What is the InChIKey of 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene?
The InChIKey is NAADAZFJPXBIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84O6/c1-7-13-19-22-25-31-37-61-55-43-49-46(40-52(55)58-34-28-16-10-4)47-41-53(59-35-29-17-11-5)56(62-38-32-26-23-20-14-8-2)44-50(47)51-45-57(63-39-33-27-24-21-15-9-3)54(42-48(49)51)60-36-30-18-12-6/h7-9,40-45H,1-3,10-39H2,4-6H3.
What are the key properties of 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene?
2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene has a molecular weight of 865.29 g/mol, XLogP of 17.40, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene is sourced from PubChem (CID 10485782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).