[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate

C72H108O12 — CID 131883736

IUPAC[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc3c3cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc3c2cc1OC(=O)CCCCCCCC
InChIInChI=1S/C72H108O12/c1-7-13-19-25-31-37-43-67(73)79-61-49-55-56(50-62(61)80-68(74)44-38-32-26-20-14-8-2)58-52-64(82-70(76)46-40-34-28-22-16-10-4)66(84-72(78)48-42-36-30-24-18-12-6)54-60(58)59-53-65(83-71(77)47-41-35-29-23-17-11-5)63(51-57(55)59)81-69(75)45-39-33-27-21-15-9-3/h49-54H,7-48H2,1-6H3
InChIKeyOWMFDBWCFBDRIR-UHFFFAOYSA-N
MW1165.64 g/mol
LogP21.08
Rot. Bonds48

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

[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate (PubChem CID 131883736) has the molecular formula C72H108O12 and a molecular weight of 1165.64 g/mol. Its IUPAC name is [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate.

Molecular Properties

Compound Name[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
PubChem CID131883736
Molecular FormulaC72H108O12
Molecular Weight1165.64 g/mol
Exact Mass1164.78
IUPAC Name[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc3c3cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc3c2cc1OC(=O)CCCCCCCC
InChIInChI=1S/C72H108O12/c1-7-13-19-25-31-37-43-67(73)79-61-49-55-56(50-62(61)80-68(74)44-38-32-26-20-14-8-2)58-52-64(82-70(76)46-40-34-28-22-16-10-4)66(84-72(78)48-42-36-30-24-18-12-6)54-60(58)59-53-65(83-71(77)47-41-35-29-23-17-11-5)63(51-57(55)59)81-69(75)45-39-33-27-21-15-9-3/h49-54H,7-48H2,1-6H3
InChIKeyOWMFDBWCFBDRIR-UHFFFAOYSA-N
XLogP21.08
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.64
LogP ≤ 521.08
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(nonanoyloxy)triphenylen-2-yl] nonanoate with MolForge

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Related Compounds

[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[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-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate?
The IUPAC name of [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate (CID 131883736) is [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate.
What is the SMILES notation for [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate?
The canonical SMILES for [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate is CCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc3c3cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc3c2cc1OC(=O)CCCCCCCC.
What is the InChIKey of [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate?
The InChIKey is OWMFDBWCFBDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H108O12/c1-7-13-19-25-31-37-43-67(73)79-61-49-55-56(50-62(61)80-68(74)44-38-32-26-20-14-8-2)58-52-64(82-70(76)46-40-34-28-22-16-10-4)66(84-72(78)48-42-36-30-24-18-12-6)54-60(58)59-53-65(83-71(77)47-41-35-29-23-17-11-5)63(51-57(55)59)81-69(75)45-39-33-27-21-15-9-3/h49-54H,7-48H2,1-6H3.
What are the key properties of [3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate?
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate has a molecular weight of 1165.64 g/mol, XLogP of 21.08, 48 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(nonanoyloxy)triphenylen-2-yl] nonanoate is sourced from PubChem (CID 131883736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).