4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline

C32H20F5NS2 — CID 139095526

IUPAC4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline
SMILESFS(F)(F)(F)(F)c1ccc(C#Cc2ccc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)cc1
InChIInChI=1S/C32H20F5NS2/c33-40(34,35,36,37)32-23-15-26(16-24-32)14-20-31-22-21-30(39-31)19-13-25-11-17-29(18-12-25)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-12,15-18,21-24H
InChIKeyKTZUSZOOERBQPZ-UHFFFAOYSA-N
MW577.64 g/mol
LogP10.67
Rot. Bonds4

About 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline

4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline (PubChem CID 139095526) has the molecular formula C32H20F5NS2 and a molecular weight of 577.64 g/mol. Its IUPAC name is 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline
PubChem CID139095526
Molecular FormulaC32H20F5NS2
Molecular Weight577.64 g/mol
Exact Mass577.10
IUPAC Name4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline
SMILESFS(F)(F)(F)(F)c1ccc(C#Cc2ccc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)cc1
InChIInChI=1S/C32H20F5NS2/c33-40(34,35,36,37)32-23-15-26(16-24-32)14-20-31-22-21-30(39-31)19-13-25-11-17-29(18-12-25)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-12,15-18,21-24H
InChIKeyKTZUSZOOERBQPZ-UHFFFAOYSA-N
XLogP10.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline (CID 139095526) is 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline is FS(F)(F)(F)(F)c1ccc(C#Cc2ccc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)cc1.
What is the InChIKey of 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline?
The InChIKey is KTZUSZOOERBQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F5NS2/c33-40(34,35,36,37)32-23-15-26(16-24-32)14-20-31-22-21-30(39-31)19-13-25-11-17-29(18-12-25)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-12,15-18,21-24H.
What are the key properties of 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline?
4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline has a molecular weight of 577.64 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethynyl]thiophen-2-yl]ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 139095526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).