[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate

C68H88O3 — CID 132838971

IUPAC[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate
SMILESCCCCC(CC)Cc1cccc2c(-c3cc(O)cc(-c4c5cccc(CC(CC)CCCC)c5cc5c(CC(CC)CCCC)cccc45)c3OC(C)=O)c3cccc(CC(CC)CCCC)c3cc12
InChIInChI=1S/C68H88O3/c1-10-18-26-47(14-5)38-51-30-22-34-56-60(51)44-61-52(39-48(15-6)27-19-11-2)31-23-35-57(61)66(56)64-42-55(70)43-65(68(64)71-46(9)69)67-58-36-24-32-53(40-49(16-7)28-20-12-3)62(58)45-63-54(33-25-37-59(63)67)41-50(17-8)29-21-13-4/h22-25,30-37,42-45,47-50,70H,10-21,26-29,38-41H2,1-9H3
InChIKeyYQAWNZKHEIHQAM-UHFFFAOYSA-N
MW953.45 g/mol
LogP20.30
Rot. Bonds27

About [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate

[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate (PubChem CID 132838971) has the molecular formula C68H88O3 and a molecular weight of 953.45 g/mol. Its IUPAC name is [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate
PubChem CID132838971
Molecular FormulaC68H88O3
Molecular Weight953.45 g/mol
Exact Mass952.67
IUPAC Name[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate
SMILESCCCCC(CC)Cc1cccc2c(-c3cc(O)cc(-c4c5cccc(CC(CC)CCCC)c5cc5c(CC(CC)CCCC)cccc45)c3OC(C)=O)c3cccc(CC(CC)CCCC)c3cc12
InChIInChI=1S/C68H88O3/c1-10-18-26-47(14-5)38-51-30-22-34-56-60(51)44-61-52(39-48(15-6)27-19-11-2)31-23-35-57(61)66(56)64-42-55(70)43-65(68(64)71-46(9)69)67-58-36-24-32-53(40-49(16-7)28-20-12-3)62(58)45-63-54(33-25-37-59(63)67)41-50(17-8)29-21-13-4/h22-25,30-37,42-45,47-50,70H,10-21,26-29,38-41H2,1-9H3
InChIKeyYQAWNZKHEIHQAM-UHFFFAOYSA-N
XLogP20.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.45
LogP ≤ 520.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate
CID 132570675
[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium
CID 122394915
tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate
CID 141000923
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
CID 22463036
bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
CID 66702448
(2,6-diethylphenyl) acetate
CID 23273842
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
CID 159550391
2-(2-ethylhexyl)-4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 68964957
bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
CID 66702303

Frequently Asked Questions

What is the IUPAC name of [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate?
The IUPAC name of [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate (CID 132838971) is [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate.
What is the SMILES notation for [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate?
The canonical SMILES for [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate is CCCCC(CC)Cc1cccc2c(-c3cc(O)cc(-c4c5cccc(CC(CC)CCCC)c5cc5c(CC(CC)CCCC)cccc45)c3OC(C)=O)c3cccc(CC(CC)CCCC)c3cc12.
What is the InChIKey of [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate?
The InChIKey is YQAWNZKHEIHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88O3/c1-10-18-26-47(14-5)38-51-30-22-34-56-60(51)44-61-52(39-48(15-6)27-19-11-2)31-23-35-57(61)66(56)64-42-55(70)43-65(68(64)71-46(9)69)67-58-36-24-32-53(40-49(16-7)28-20-12-3)62(58)45-63-54(33-25-37-59(63)67)41-50(17-8)29-21-13-4/h22-25,30-37,42-45,47-50,70H,10-21,26-29,38-41H2,1-9H3.
What are the key properties of [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate?
[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate has a molecular weight of 953.45 g/mol, XLogP of 20.30, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate is sourced from PubChem (CID 132838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).