tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium

C36H39O12Se+ — CID 71489018

IUPACtris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
SMILESCC(=O)Oc1ccc(CC[Se+](CCc2ccc(OC(C)=O)c(OC(C)=O)c2)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C36H39O12Se/c1-22(37)43-31-10-7-28(19-34(31)46-25(4)40)13-16-49(17-14-29-8-11-32(44-23(2)38)35(20-29)47-26(5)41)18-15-30-9-12-33(45-24(3)39)36(21-30)48-27(6)42/h7-12,19-21H,13-18H2,1-6H3/q+1
InChIKeyYYHBAJWFJZQEMB-UHFFFAOYSA-N
MW742.66 g/mol
LogP5.76
Rot. Bonds15

About tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium

tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium (PubChem CID 71489018) has the molecular formula C36H39O12Se+ and a molecular weight of 742.66 g/mol. Its IUPAC name is tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium.

Molecular Properties

Compound Nametris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
PubChem CID71489018
Molecular FormulaC36H39O12Se+
Molecular Weight742.66 g/mol
Exact Mass743.16
IUPAC Nametris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
SMILESCC(=O)Oc1ccc(CC[Se+](CCc2ccc(OC(C)=O)c(OC(C)=O)c2)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C36H39O12Se/c1-22(37)43-31-10-7-28(19-34(31)46-25(4)40)13-16-49(17-14-29-8-11-32(44-23(2)38)35(20-29)47-26(5)41)18-15-30-9-12-33(45-24(3)39)36(21-30)48-27(6)42/h7-12,19-21H,13-18H2,1-6H3/q+1
InChIKeyYYHBAJWFJZQEMB-UHFFFAOYSA-N
XLogP5.76
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate
CID 58348906
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
CID 141220884
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286

Frequently Asked Questions

What is the IUPAC name of tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium?
The IUPAC name of tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium (CID 71489018) is tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium.
What is the SMILES notation for tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium?
The canonical SMILES for tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium is CC(=O)Oc1ccc(CC[Se+](CCc2ccc(OC(C)=O)c(OC(C)=O)c2)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium?
The InChIKey is YYHBAJWFJZQEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39O12Se/c1-22(37)43-31-10-7-28(19-34(31)46-25(4)40)13-16-49(17-14-29-8-11-32(44-23(2)38)35(20-29)47-26(5)41)18-15-30-9-12-33(45-24(3)39)36(21-30)48-27(6)42/h7-12,19-21H,13-18H2,1-6H3/q+1.
What are the key properties of tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium?
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium has a molecular weight of 742.66 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium is sourced from PubChem (CID 71489018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).