[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate

C90H144O12 — CID 101120967

IUPAC[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCCC)c(OC(=O)CCCCCCCCCCC)cc3c3cc(OC(=O)CCCCCCCCCCC)c(OC(=O)CCCCCCCCCCC)cc3c2cc1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C90H144O12/c1-7-13-19-25-31-37-43-49-55-61-85(91)97-79-67-73-74(68-80(79)98-86(92)62-56-50-44-38-32-26-20-14-8-2)76-70-82(100-88(94)64-58-52-46-40-34-28-22-16-10-4)84(102-90(96)66-60-54-48-42-36-30-24-18-12-6)72-78(76)77-71-83(101-89(95)65-59-53-47-41-35-29-23-17-11-5)81(69-75(73)77)99-87(93)63-57-51-45-39-33-27-21-15-9-3/h67-72H,7-66H2,1-6H3
InChIKeyMBPMYZOZSMMSTJ-UHFFFAOYSA-N
MW1418.13 g/mol
LogP28.10
Rot. Bonds66

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

[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate (PubChem CID 101120967) has the molecular formula C90H144O12 and a molecular weight of 1418.13 g/mol. Its IUPAC name is [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate.

Molecular Properties

Compound Name[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
PubChem CID101120967
Molecular FormulaC90H144O12
Molecular Weight1418.13 g/mol
Exact Mass1417.07
IUPAC Name[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCCC)c(OC(=O)CCCCCCCCCCC)cc3c3cc(OC(=O)CCCCCCCCCCC)c(OC(=O)CCCCCCCCCCC)cc3c2cc1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C90H144O12/c1-7-13-19-25-31-37-43-49-55-61-85(91)97-79-67-73-74(68-80(79)98-86(92)62-56-50-44-38-32-26-20-14-8-2)76-70-82(100-88(94)64-58-52-46-40-34-28-22-16-10-4)84(102-90(96)66-60-54-48-42-36-30-24-18-12-6)72-78(76)77-71-83(101-89(95)65-59-53-47-41-35-29-23-17-11-5)81(69-75(73)77)99-87(93)63-57-51-45-39-33-27-21-15-9-3/h67-72H,7-66H2,1-6H3
InChIKeyMBPMYZOZSMMSTJ-UHFFFAOYSA-N
XLogP28.10
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.13
LogP ≤ 528.10
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'}

Analyze [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[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-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate?
The IUPAC name of [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate (CID 101120967) is [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate.
What is the SMILES notation for [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate?
The canonical SMILES for [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCCC)c(OC(=O)CCCCCCCCCCC)cc3c3cc(OC(=O)CCCCCCCCCCC)c(OC(=O)CCCCCCCCCCC)cc3c2cc1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate?
The InChIKey is MBPMYZOZSMMSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H144O12/c1-7-13-19-25-31-37-43-49-55-61-85(91)97-79-67-73-74(68-80(79)98-86(92)62-56-50-44-38-32-26-20-14-8-2)76-70-82(100-88(94)64-58-52-46-40-34-28-22-16-10-4)84(102-90(96)66-60-54-48-42-36-30-24-18-12-6)72-78(76)77-71-83(101-89(95)65-59-53-47-41-35-29-23-17-11-5)81(69-75(73)77)99-87(93)63-57-51-45-39-33-27-21-15-9-3/h67-72H,7-66H2,1-6H3.
What are the key properties of [3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate?
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate has a molecular weight of 1418.13 g/mol, XLogP of 28.10, 66 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(dodecanoyloxy)triphenylen-2-yl] dodecanoate is sourced from PubChem (CID 101120967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).