1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene

C64H42O12S3 — CID 20521209

About 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene

1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene (PubChem CID 20521209) has the molecular formula C64H42O12S3 and a molecular weight of 1099.23 g/mol. Its IUPAC name is 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene.

Molecular Properties

• Compound Name: 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
• PubChem CID: 20521209
• Molecular Formula: C64H42O12S3
• Molecular Weight: 1099.23 g/mol
• Exact Mass: 1098.18
• IUPAC Name: 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
• SMILES: C#Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C#C)c%10)cc9)cc8)cc7)cc6)cc5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C64H42O12S3/c1-3-45-11-13-47(14-12-45)71-50-19-31-59(32-20-50)78(67,68)63-39-27-54(28-40-63)75-57-9-6-10-58(44-57)76-55-29-41-64(42-30-55)79(69,70)61-35-23-52(24-36-61)73-49-17-15-48(16-18-49)72-51-21-33-60(34-22-51)77(65,66)62-37-25-53(26-38-62)74-56-8-5-7-46(4-2)43-56/h1-2,5-44H
• InChIKey: AXZSNCFTHIKXBB-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.23
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene?

The IUPAC name of 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene (CID 20521209) is 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene.

What is the SMILES notation for 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene?

The canonical SMILES for 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene is C#Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C#C)c%10)cc9)cc8)cc7)cc6)cc5)c4)cc3)cc2)cc1.

What is the InChIKey of 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene?

The InChIKey is AXZSNCFTHIKXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42O12S3/c1-3-45-11-13-47(14-12-45)71-50-19-31-59(32-20-50)78(67,68)63-39-27-54(28-40-63)75-57-9-6-10-58(44-57)76-55-29-41-64(42-30-55)79(69,70)61-35-23-52(24-36-61)73-49-17-15-48(16-18-49)72-51-21-33-60(34-22-51)77(65,66)62-37-25-53(26-38-62)74-56-8-5-7-46(4-2)43-56/h1-2,5-44H.

What are the key properties of 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene?

1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene has a molecular weight of 1099.23 g/mol, XLogP of 14.90, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 20521209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).