4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol

C70H54O14S3 — CID 20520978

IUPAC4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5ccccc5S(=O)(=O)c5ccc(Oc6cccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(C#CC(C)(C)O)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H54O14S3/c1-69(2,71)46-44-49-12-16-51(17-13-49)79-54-24-34-62(35-25-54)85(73,74)64-38-28-56(29-39-64)81-53-20-22-59(23-21-53)84-67-10-5-6-11-68(67)87(77,78)66-42-32-58(33-43-66)83-61-9-7-8-60(48-61)82-57-30-40-65(41-31-57)86(75,76)63-36-26-55(27-37-63)80-52-18-14-50(15-19-52)45-47-70(3,4)72/h5-43,48,71-72H,1-4H3
InChIKeyUWXXSBPXTOJANE-UHFFFAOYSA-N
MW1215.39 g/mol
LogP15.18
Rot. Bonds18

About 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 20520978) has the molecular formula C70H54O14S3 and a molecular weight of 1215.39 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID20520978
Molecular FormulaC70H54O14S3
Molecular Weight1215.39 g/mol
Exact Mass1214.27
IUPAC Name4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5ccccc5S(=O)(=O)c5ccc(Oc6cccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(C#CC(C)(C)O)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H54O14S3/c1-69(2,71)46-44-49-12-16-51(17-13-49)79-54-24-34-62(35-25-54)85(73,74)64-38-28-56(29-39-64)81-53-20-22-59(23-21-53)84-67-10-5-6-11-68(67)87(77,78)66-42-32-58(33-43-66)83-61-9-7-8-60(48-61)82-57-30-40-65(41-31-57)86(75,76)63-36-26-55(27-37-63)80-52-18-14-50(15-19-52)45-47-70(3,4)72/h5-43,48,71-72H,1-4H3
InChIKeyUWXXSBPXTOJANE-UHFFFAOYSA-N
XLogP15.18
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.39
LogP ≤ 515.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol (CID 20520978) is 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5ccccc5S(=O)(=O)c5ccc(Oc6cccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(C#CC(C)(C)O)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is UWXXSBPXTOJANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54O14S3/c1-69(2,71)46-44-49-12-16-51(17-13-49)79-54-24-34-62(35-25-54)85(73,74)64-38-28-56(29-39-64)81-53-20-22-59(23-21-53)84-67-10-5-6-11-68(67)87(77,78)66-42-32-58(33-43-66)83-61-9-7-8-60(48-61)82-57-30-40-65(41-31-57)86(75,76)63-36-26-55(27-37-63)80-52-18-14-50(15-19-52)45-47-70(3,4)72/h5-43,48,71-72H,1-4H3.
What are the key properties of 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 1215.39 g/mol, XLogP of 15.18, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-[2-[4-[3-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 20520978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).