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832732-78-2 | 1,3-Propanedione, 1,3-bis(3-hexyl[2,2'-bithiophen]-5-yl)-
CAS No: 832732-78-2 Catalog No: AG004XW0 MDL No:
Product Description
Catalog Number:
AG004XW0
Chemical Name:
1,3-Propanedione, 1,3-bis(3-hexyl[2,2'-bithiophen]-5-yl)-
CAS Number:
832732-78-2
Molecular Formula:
C31H36O2S4
Molecular Weight:
568.8763
IUPAC Name:
1,3-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)propane-1,3-dione
InChI:
InChI=1S/C31H36O2S4/c1-3-5-7-9-13-22-19-28(36-30(22)26-15-11-17-34-26)24(32)21-25(33)29-20-23(14-10-8-6-4-2)31(37-29)27-16-12-18-35-27/h11-12,15-20H,3-10,13-14,21H2,1-2H3
InChI Key:
JIFCGFKAPJLLJX-UHFFFAOYSA-N
SMILES:
CCCCCCc1cc(sc1c1cccs1)C(=O)CC(=O)c1cc(c(s1)c1cccs1)CCCCCC
Properties
Complexity:
657
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
568.16g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
568.867g/mol
Monoisotopic Mass:
568.16g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.8
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