S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate

C50H30O2S2 — CID 101348270

IUPACS-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cccc4cc5cccc(C#Cc6ccc(C#Cc7ccc(SC(C)=O)cc7)cc6)c5cc34)cc2)cc1
InChIInChI=1S/C50H30O2S2/c1-35(51)53-47-29-23-41(24-30-47)19-13-37-9-15-39(16-10-37)21-27-43-5-3-7-45-33-46-8-4-6-44(50(46)34-49(43)45)28-22-40-17-11-38(12-18-40)14-20-42-25-31-48(32-26-42)54-36(2)52/h3-12,15-18,23-26,29-34H,1-2H3
InChIKeyZWMWRNIBTVYMTB-UHFFFAOYSA-N
MW726.92 g/mol
LogP10.87
Rot. Bonds2

About S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 101348270) has the molecular formula C50H30O2S2 and a molecular weight of 726.92 g/mol. Its IUPAC name is S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID101348270
Molecular FormulaC50H30O2S2
Molecular Weight726.92 g/mol
Exact Mass726.17
IUPAC NameS-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cccc4cc5cccc(C#Cc6ccc(C#Cc7ccc(SC(C)=O)cc7)cc6)c5cc34)cc2)cc1
InChIInChI=1S/C50H30O2S2/c1-35(51)53-47-29-23-41(24-30-47)19-13-37-9-15-39(16-10-37)21-27-43-5-3-7-45-33-46-8-4-6-44(50(46)34-49(43)45)28-22-40-17-11-38(12-18-40)14-20-42-25-31-48(32-26-42)54-36(2)52/h3-12,15-18,23-26,29-34H,1-2H3
InChIKeyZWMWRNIBTVYMTB-UHFFFAOYSA-N
XLogP10.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
CID 101344097
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate
CID 102470652
CID 10951857
CID 10951857
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
CID 89316664
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
1,8-bis(prop-1-ynyl)anthracene
CID 122211067
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 122371839
1,8-bis(2-bromoethynyl)anthracene
CID 71401703

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate (CID 101348270) is S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cccc4cc5cccc(C#Cc6ccc(C#Cc7ccc(SC(C)=O)cc7)cc6)c5cc34)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is ZWMWRNIBTVYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O2S2/c1-35(51)53-47-29-23-41(24-30-47)19-13-37-9-15-39(16-10-37)21-27-43-5-3-7-45-33-46-8-4-6-44(50(46)34-49(43)45)28-22-40-17-11-38(12-18-40)14-20-42-25-31-48(32-26-42)54-36(2)52/h3-12,15-18,23-26,29-34H,1-2H3.
What are the key properties of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 726.92 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 101348270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).