[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate

C51H59BrO5 — CID 122227163

IUPAC[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(C#CC(C)(C)O)c4cc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)ccc4c(Br)c3c2)cc1C(C)(C)C
InChIInChI=1S/C51H59BrO5/c1-29(53)56-45-40(47(3,4)5)25-33(26-41(45)48(6,7)8)31-18-20-37-38(23-31)36(21-22-51(15,16)55)35-19-17-32(24-39(35)44(37)52)34-27-42(49(9,10)11)46(57-30(2)54)43(28-34)50(12,13)14/h17-20,23-28,55H,1-16H3
InChIKeyPABCBFKVIHYUNM-UHFFFAOYSA-N
MW831.93 g/mol
LogP13.25
Rot. Bonds4

About [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate

[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate (PubChem CID 122227163) has the molecular formula C51H59BrO5 and a molecular weight of 831.93 g/mol. Its IUPAC name is [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate.

Molecular Properties

Compound Name[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
PubChem CID122227163
Molecular FormulaC51H59BrO5
Molecular Weight831.93 g/mol
Exact Mass830.35
IUPAC Name[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(C#CC(C)(C)O)c4cc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)ccc4c(Br)c3c2)cc1C(C)(C)C
InChIInChI=1S/C51H59BrO5/c1-29(53)56-45-40(47(3,4)5)25-33(26-41(45)48(6,7)8)31-18-20-37-38(23-31)36(21-22-51(15,16)55)35-19-17-32(24-39(35)44(37)52)34-27-42(49(9,10)11)46(57-30(2)54)43(28-34)50(12,13)14/h17-20,23-28,55H,1-16H3
InChIKeyPABCBFKVIHYUNM-UHFFFAOYSA-N
XLogP13.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.93
LogP ≤ 513.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122390557
[4-[3-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]-4-[(E)-2-[3,5-bis[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-ditert-butylphenyl] acetate
CID 101022569
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
CID 10507616
[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
CID 139910842
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
(3,6-ditert-butyl-2-formylphenyl) acetate
CID 11219619
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The IUPAC name of [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate (CID 122227163) is [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate.
What is the SMILES notation for [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The canonical SMILES for [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(C#CC(C)(C)O)c4cc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)ccc4c(Br)c3c2)cc1C(C)(C)C.
What is the InChIKey of [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The InChIKey is PABCBFKVIHYUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BrO5/c1-29(53)56-45-40(47(3,4)5)25-33(26-41(45)48(6,7)8)31-18-20-37-38(23-31)36(21-22-51(15,16)55)35-19-17-32(24-39(35)44(37)52)34-27-42(49(9,10)11)46(57-30(2)54)43(28-34)50(12,13)14/h17-20,23-28,55H,1-16H3.
What are the key properties of [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate has a molecular weight of 831.93 g/mol, XLogP of 13.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate is sourced from PubChem (CID 122227163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).