1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethynyl]-1,10-phenanthroline

2.1.2 InChI

InChI=1S/C26H14N2S3/c1-4-18-9-10-20-17(11-13-28-25(20)24(18)27-12-1)7-8-19-16-23(21-5-2-14-29-21)31-26(19)22-6-3-15-30-22/h1-6,9-16H

2.1.3 InChI Key

UKAWYEDFQBDABI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C3=NC=CC(=C3C=C2)C#CC4=C(SC(=C4)C5=CC=CS5)C6=CC=CS6)N=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Taf-4

2. J3.506.487g

2.3 Create Date

2018-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₁₄N₂S₃
Molecular Weight	450.6 g/mol
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	450.03191198 g/mol
Monoisotopic Mass	450.03191198 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	701
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

TAF-4