(11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate

C56H78O6 — CID 15933450

IUPAC(11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCCCCCCCCC)c(=O)c4cccc(c5cccc(c1=O)c52)c43
InChIInChI=1S/C56H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-51(57)61-49-41-47-48-42-50(62-52(58)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56(60)46-38-34-36-44(54(46)48)43-35-33-37-45(53(43)47)55(49)59/h33-38,41-42H,3-32,39-40H2,1-2H3
InChIKeyHBDGETKHAZSZNZ-UHFFFAOYSA-N
MW847.23 g/mol
LogP16.23
Rot. Bonds34

About (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate

(11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate (PubChem CID 15933450) has the molecular formula C56H78O6 and a molecular weight of 847.23 g/mol. Its IUPAC name is (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate.

Molecular Properties

Compound Name(11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate
PubChem CID15933450
Molecular FormulaC56H78O6
Molecular Weight847.23 g/mol
Exact Mass846.58
IUPAC Name(11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCCCCCCCCC)c(=O)c4cccc(c5cccc(c1=O)c52)c43
InChIInChI=1S/C56H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-51(57)61-49-41-47-48-42-50(62-52(58)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56(60)46-38-34-36-44(54(46)48)43-35-33-37-45(53(43)47)55(49)59/h33-38,41-42H,3-32,39-40H2,1-2H3
InChIKeyHBDGETKHAZSZNZ-UHFFFAOYSA-N
XLogP16.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.23
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate?
The IUPAC name of (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate (CID 15933450) is (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate.
What is the SMILES notation for (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate?
The canonical SMILES for (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCCCCCCCCCCCC)c(=O)c4cccc(c5cccc(c1=O)c52)c43.
What is the InChIKey of (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate?
The InChIKey is HBDGETKHAZSZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-51(57)61-49-41-47-48-42-50(62-52(58)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56(60)46-38-34-36-44(54(46)48)43-35-33-37-45(53(43)47)55(49)59/h33-38,41-42H,3-32,39-40H2,1-2H3.
What are the key properties of (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate?
(11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate has a molecular weight of 847.23 g/mol, XLogP of 16.23, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate is sourced from PubChem (CID 15933450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).