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838871-64-0 | 2,2':5',2''-Terthiophene, 3'-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-
CAS No: 838871-64-0 Catalog No: AG004VEI MDL No:
Product Description
Catalog Number:
AG004VEI
Chemical Name:
2,2':5',2''-Terthiophene, 3'-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-
CAS Number:
838871-64-0
Molecular Formula:
C22H18O2S3
Molecular Weight:
410.5721
IUPAC Name:
3-[2-(3,4-dimethoxyphenyl)ethenyl]-2,5-dithiophen-2-ylthiophene
InChI:
InChI=1S/C22H18O2S3/c1-23-17-10-8-15(13-18(17)24-2)7-9-16-14-21(19-5-3-11-25-19)27-22(16)20-6-4-12-26-20/h3-14H,1-2H3
InChI Key:
HUEOMPNMCYYEEZ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1OC)/C=C/c1cc(sc1c1cccs1)c1cccs1
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.047g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.564g/mol
Monoisotopic Mass:
410.047g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.6
Literature
| Title | Journal |
|---|---|
| Flip-type disorder in 3-substituted 2,2':5',2''-terthiophenes. | Acta crystallographica. Section C, Crystal structure communications 20070701 |
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