2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane

C68H54O8S2 — CID 142421469

About 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane

2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane (PubChem CID 142421469) has the molecular formula C68H54O8S2 and a molecular weight of 1063.31 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
• PubChem CID: 142421469
• Molecular Formula: C68H54O8S2
• Molecular Weight: 1063.31 g/mol
• Exact Mass: 1062.33
• IUPAC Name: 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
• SMILES: CC.CC.O=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc7cc8ccccc8cc7c6)cc5)cc4)cc3)cc2)cc1)c1ccc(Oc2ccc3cc4ccccc4cc3c2)cc1
• InChI: InChI=1S/C64H42O8S2.2C2H6/c65-73(66,63-33-25-57(26-34-63)71-59-19-13-49-37-45-5-1-3-7-47(45)39-51(49)41-59)61-29-21-55(22-30-61)69-53-15-9-43(10-16-53)44-11-17-54(18-12-44)70-56-23-31-62(32-24-56)74(67,68)64-35-27-58(28-36-64)72-60-20-14-50-38-46-6-2-4-8-48(46)40-52(50)42-60;2*1-2/h1-42H;2*1-2H3
• InChIKey: WTEXHHVVGQTSDX-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.31
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane?

The IUPAC name of 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane (CID 142421469) is 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane.

What is the SMILES notation for 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane?

The canonical SMILES for 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane is CC.CC.O=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc7cc8ccccc8cc7c6)cc5)cc4)cc3)cc2)cc1)c1ccc(Oc2ccc3cc4ccccc4cc3c2)cc1.

What is the InChIKey of 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane?

The InChIKey is WTEXHHVVGQTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42O8S2.2C2H6/c65-73(66,63-33-25-57(26-34-63)71-59-19-13-49-37-45-5-1-3-7-47(45)39-51(49)41-59)61-29-21-55(22-30-61)69-53-15-9-43(10-16-53)44-11-17-54(18-12-44)70-56-23-31-62(32-24-56)74(67,68)64-35-27-58(28-36-64)72-60-20-14-50-38-46-6-2-4-8-48(46)40-52(50)42-60;2*1-2/h1-42H;2*1-2H3.

What are the key properties of 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane?

2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane has a molecular weight of 1063.31 g/mol, XLogP of 18.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane is sourced from PubChem (CID 142421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).