S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate

C48H28N2O2S2 — CID 122371839

IUPACS-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cnc4c(ccc5cc(C#Cc6ccc(C#Cc7ccc(SC(C)=O)cc7)cc6)cnc54)c3)cc2)cc1
InChIInChI=1S/C48H28N2O2S2/c1-33(51)53-45-25-19-39(20-26-45)13-11-35-3-7-37(8-4-35)15-17-41-29-43-23-24-44-30-42(32-50-48(44)47(43)49-31-41)18-16-38-9-5-36(6-10-38)12-14-40-21-27-46(28-22-40)54-34(2)52/h3-10,19-32H,1-2H3
InChIKeyZJQOKVGJNCNSQZ-UHFFFAOYSA-N
MW728.90 g/mol
LogP9.66
Rot. Bonds2

About S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 122371839) has the molecular formula C48H28N2O2S2 and a molecular weight of 728.90 g/mol. Its IUPAC name is S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID122371839
Molecular FormulaC48H28N2O2S2
Molecular Weight728.90 g/mol
Exact Mass728.16
IUPAC NameS-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cnc4c(ccc5cc(C#Cc6ccc(C#Cc7ccc(SC(C)=O)cc7)cc6)cnc54)c3)cc2)cc1
InChIInChI=1S/C48H28N2O2S2/c1-33(51)53-45-25-19-39(20-26-45)13-11-35-3-7-37(8-4-35)15-17-41-29-43-23-24-44-30-42(32-50-48(44)47(43)49-31-41)18-16-38-9-5-36(6-10-38)12-14-40-21-27-46(28-22-40)54-34(2)52/h3-10,19-32H,1-2H3
InChIKeyZJQOKVGJNCNSQZ-UHFFFAOYSA-N
XLogP9.66
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of 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) is S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-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]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cnc4c(ccc5cc(C#Cc6ccc(C#Cc7ccc(SC(C)=O)cc7)cc6)cnc54)c3)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is ZJQOKVGJNCNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O2S2/c1-33(51)53-45-25-19-39(20-26-45)13-11-35-3-7-37(8-4-35)15-17-41-29-43-23-24-44-30-42(32-50-48(44)47(43)49-31-41)18-16-38-9-5-36(6-10-38)12-14-40-21-27-46(28-22-40)54-34(2)52/h3-10,19-32H,1-2H3.
What are the key properties of S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 728.90 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 122371839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).