[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate

C60H90O8 — CID 137441027

IUPAC[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCC)c2cccc3c(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)c4cccc1c4c23
InChIInChI=1S/C60H90O8/c1-5-9-13-17-21-25-29-33-43-51(61)65-57-47-39-37-41-49-55(47)56-48(58(57)66-52(62)44-34-30-26-22-18-14-10-6-2)40-38-42-50(56)60(68-54(64)46-36-32-28-24-20-16-12-8-4)59(49)67-53(63)45-35-31-27-23-19-15-11-7-3/h37-42H,5-36,43-46H2,1-4H3
InChIKeyRUPBRXDGYLWOAI-UHFFFAOYSA-N
MW939.37 g/mol
LogP18.33
Rot. Bonds40

About [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate

[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate (PubChem CID 137441027) has the molecular formula C60H90O8 and a molecular weight of 939.37 g/mol. Its IUPAC name is [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate.

Molecular Properties

Compound Name[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
PubChem CID137441027
Molecular FormulaC60H90O8
Molecular Weight939.37 g/mol
Exact Mass938.66
IUPAC Name[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCC)c2cccc3c(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)c4cccc1c4c23
InChIInChI=1S/C60H90O8/c1-5-9-13-17-21-25-29-33-43-51(61)65-57-47-39-37-41-49-55(47)56-48(58(57)66-52(62)44-34-30-26-22-18-14-10-6-2)40-38-42-50(56)60(68-54(64)46-36-32-28-24-20-16-12-8-4)59(49)67-53(63)45-35-31-27-23-19-15-11-7-3/h37-42H,5-36,43-46H2,1-4H3
InChIKeyRUPBRXDGYLWOAI-UHFFFAOYSA-N
XLogP18.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.37
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate
CID 137441026
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
CID 172716273
(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
CID 142235727
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728

Frequently Asked Questions

What is the IUPAC name of [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate?
The IUPAC name of [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate (CID 137441027) is [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate.
What is the SMILES notation for [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate?
The canonical SMILES for [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate is CCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCC)c2cccc3c(OC(=O)CCCCCCCCCC)c(OC(=O)CCCCCCCCCC)c4cccc1c4c23.
What is the InChIKey of [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate?
The InChIKey is RUPBRXDGYLWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90O8/c1-5-9-13-17-21-25-29-33-43-51(61)65-57-47-39-37-41-49-55(47)56-48(58(57)66-52(62)44-34-30-26-22-18-14-10-6-2)40-38-42-50(56)60(68-54(64)46-36-32-28-24-20-16-12-8-4)59(49)67-53(63)45-35-31-27-23-19-15-11-7-3/h37-42H,5-36,43-46H2,1-4H3.
What are the key properties of [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate?
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate has a molecular weight of 939.37 g/mol, XLogP of 18.33, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate is sourced from PubChem (CID 137441027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).