2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene

C74H124O6 — CID 102298537

IUPAC2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3c(CCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC
InChIInChI=1S/C74H124O6/c1-8-15-22-29-36-43-50-62-73-66-60-71(78-54-47-40-33-26-19-12-5)70(77-53-46-39-32-25-18-11-4)58-64(66)63-57-68(75-51-44-37-30-23-16-9-2)69(76-52-45-38-31-24-17-10-3)59-65(63)67(73)61-72(79-55-48-41-34-27-20-13-6)74(62)80-56-49-42-35-28-21-14-7/h57-61H,8-56H2,1-7H3
InChIKeyHURZGHYYMFNYRO-UHFFFAOYSA-N
MW1109.80 g/mol
LogP24.49
Rot. Bonds55

About 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene

2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene (PubChem CID 102298537) has the molecular formula C74H124O6 and a molecular weight of 1109.80 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
PubChem CID102298537
Molecular FormulaC74H124O6
Molecular Weight1109.80 g/mol
Exact Mass1108.94
IUPAC Name2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3c(CCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC
InChIInChI=1S/C74H124O6/c1-8-15-22-29-36-43-50-62-73-66-60-71(78-54-47-40-33-26-19-12-5)70(77-53-46-39-32-25-18-11-4)58-64(66)63-57-68(75-51-44-37-30-23-16-9-2)69(76-52-45-38-31-24-17-10-3)59-65(63)67(73)61-72(79-55-48-41-34-27-20-13-6)74(62)80-56-49-42-35-28-21-14-7/h57-61H,8-56H2,1-7H3
InChIKeyHURZGHYYMFNYRO-UHFFFAOYSA-N
XLogP24.49
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.80
LogP ≤ 524.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
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
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene?
The IUPAC name of 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene (CID 102298537) is 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene is CCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3c(CCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC.
What is the InChIKey of 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene?
The InChIKey is HURZGHYYMFNYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H124O6/c1-8-15-22-29-36-43-50-62-73-66-60-71(78-54-47-40-33-26-19-12-5)70(77-53-46-39-32-25-18-11-4)58-64(66)63-57-68(75-51-44-37-30-23-16-9-2)69(76-52-45-38-31-24-17-10-3)59-65(63)67(73)61-72(79-55-48-41-34-27-20-13-6)74(62)80-56-49-42-35-28-21-14-7/h57-61H,8-56H2,1-7H3.
What are the key properties of 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene?
2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene has a molecular weight of 1109.80 g/mol, XLogP of 24.49, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene is sourced from PubChem (CID 102298537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).