[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate

C84H132O12 — CID 131883737

IUPAC[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)cc3c3cc(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)cc3c2cc1OC(=O)CCCCCCCCCC
InChIInChI=1S/C84H132O12/c1-7-13-19-25-31-37-43-49-55-79(85)91-73-61-67-68(62-74(73)92-80(86)56-50-44-38-32-26-20-14-8-2)70-64-76(94-82(88)58-52-46-40-34-28-22-16-10-4)78(96-84(90)60-54-48-42-36-30-24-18-12-6)66-72(70)71-65-77(95-83(89)59-53-47-41-35-29-23-17-11-5)75(63-69(67)71)93-81(87)57-51-45-39-33-27-21-15-9-3/h61-66H,7-60H2,1-6H3
InChIKeyWARBSOPJOAADLU-UHFFFAOYSA-N
MW1333.97 g/mol
LogP25.76
Rot. Bonds60

About [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate

[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate (PubChem CID 131883737) has the molecular formula C84H132O12 and a molecular weight of 1333.97 g/mol. Its IUPAC name is [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate.

Molecular Properties

Compound Name[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
PubChem CID131883737
Molecular FormulaC84H132O12
Molecular Weight1333.97 g/mol
Exact Mass1332.97
IUPAC Name[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)cc3c3cc(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)cc3c2cc1OC(=O)CCCCCCCCCC
InChIInChI=1S/C84H132O12/c1-7-13-19-25-31-37-43-49-55-79(85)91-73-61-67-68(62-74(73)92-80(86)56-50-44-38-32-26-20-14-8-2)70-64-76(94-82(88)58-52-46-40-34-28-22-16-10-4)78(96-84(90)60-54-48-42-36-30-24-18-12-6)66-72(70)71-65-77(95-83(89)59-53-47-41-35-29-23-17-11-5)75(63-69(67)71)93-81(87)57-51-45-39-33-27-21-15-9-3/h61-66H,7-60H2,1-6H3
InChIKeyWARBSOPJOAADLU-UHFFFAOYSA-N
XLogP25.76
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds60
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.97
LogP ≤ 525.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
CID 102409386
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate?
The IUPAC name of [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate (CID 131883737) is [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate.
What is the SMILES notation for [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate?
The canonical SMILES for [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate is CCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)cc3c3cc(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)cc3c2cc1OC(=O)CCCCCCCCCC.
What is the InChIKey of [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate?
The InChIKey is WARBSOPJOAADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H132O12/c1-7-13-19-25-31-37-43-49-55-79(85)91-73-61-67-68(62-74(73)92-80(86)56-50-44-38-32-26-20-14-8-2)70-64-76(94-82(88)58-52-46-40-34-28-22-16-10-4)78(96-84(90)60-54-48-42-36-30-24-18-12-6)66-72(70)71-65-77(95-83(89)59-53-47-41-35-29-23-17-11-5)75(63-69(67)71)93-81(87)57-51-45-39-33-27-21-15-9-3/h61-66H,7-60H2,1-6H3.
What are the key properties of [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate?
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate has a molecular weight of 1333.97 g/mol, XLogP of 25.76, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate is sourced from PubChem (CID 131883737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).