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

C68H54O8S2 — CID 142421469

IUPAC2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
SMILESCC.CC.O=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc7cc8ccccc8cc7c6)cc5)cc4)cc3)cc2)cc1)c1ccc(Oc2ccc3cc4ccccc4cc3c2)cc1
InChIInChI=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
InChIKeyWTEXHHVVGQTSDX-UHFFFAOYSA-N
MW1063.31 g/mol
LogP18.85
Rot. Bonds13

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 Name2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
PubChem CID142421469
Molecular FormulaC68H54O8S2
Molecular Weight1063.31 g/mol
Exact Mass1062.33
IUPAC Name2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
SMILESCC.CC.O=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc7cc8ccccc8cc7c6)cc5)cc4)cc3)cc2)cc1)c1ccc(Oc2ccc3cc4ccccc4cc3c2)cc1
InChIInChI=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
InChIKeyWTEXHHVVGQTSDX-UHFFFAOYSA-N
XLogP18.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.31
LogP ≤ 518.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).