S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate

C51H40F3NOS — CID 16724272

IUPACS-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCCc1cc(C#Cc2cc(-c3ccc(N(C)C)cc3)c(C#Cc3ccc(SC(C)=O)cc3)cc2-c2ccc(C(F)(F)F)cc2)c(CC)cc1C#Cc1ccccc1
InChIInChI=1S/C51H40F3NOS/c1-6-38-32-43(39(7-2)31-42(38)17-13-36-11-9-8-10-12-36)19-20-45-34-50(41-23-27-47(28-24-41)55(4)5)44(18-14-37-15-29-48(30-16-37)57-35(3)56)33-49(45)40-21-25-46(26-22-40)51(52,53)54/h8-12,15-16,21-34H,6-7H2,1-5H3
InChIKeyCFICAMJGBDCJFD-UHFFFAOYSA-N
MW771.95 g/mol
LogP12.07
Rot. Bonds6

About S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 16724272) has the molecular formula C51H40F3NOS and a molecular weight of 771.95 g/mol. Its IUPAC name is S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID16724272
Molecular FormulaC51H40F3NOS
Molecular Weight771.95 g/mol
Exact Mass771.28
IUPAC NameS-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCCc1cc(C#Cc2cc(-c3ccc(N(C)C)cc3)c(C#Cc3ccc(SC(C)=O)cc3)cc2-c2ccc(C(F)(F)F)cc2)c(CC)cc1C#Cc1ccccc1
InChIInChI=1S/C51H40F3NOS/c1-6-38-32-43(39(7-2)31-42(38)17-13-36-11-9-8-10-12-36)19-20-45-34-50(41-23-27-47(28-24-41)55(4)5)44(18-14-37-15-29-48(30-16-37)57-35(3)56)33-49(45)40-21-25-46(26-22-40)51(52,53)54/h8-12,15-16,21-34H,6-7H2,1-5H3
InChIKeyCFICAMJGBDCJFD-UHFFFAOYSA-N
XLogP12.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.95
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate (CID 16724272) is S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate is CCc1cc(C#Cc2cc(-c3ccc(N(C)C)cc3)c(C#Cc3ccc(SC(C)=O)cc3)cc2-c2ccc(C(F)(F)F)cc2)c(CC)cc1C#Cc1ccccc1.
What is the InChIKey of S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is CFICAMJGBDCJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40F3NOS/c1-6-38-32-43(39(7-2)31-42(38)17-13-36-11-9-8-10-12-36)19-20-45-34-50(41-23-27-47(28-24-41)55(4)5)44(18-14-37-15-29-48(30-16-37)57-35(3)56)33-49(45)40-21-25-46(26-22-40)51(52,53)54/h8-12,15-16,21-34H,6-7H2,1-5H3.
What are the key properties of S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 771.95 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 16724272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).