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113461-28-2 | 9,10-Anthracenedione, 1,3,5,7-tetrakis[(4-butylphenyl)thio]-
CAS No: 113461-28-2 Catalog No: AG0008O7 MDL No:
Product Description
Catalog Number:
AG0008O7
Chemical Name:
9,10-Anthracenedione, 1,3,5,7-tetrakis[(4-butylphenyl)thio]-
CAS Number:
113461-28-2
Molecular Formula:
C54H56O2S4
Molecular Weight:
865.2812
IUPAC Name:
1,3,5,7-tetrakis[(4-butylphenyl)sulfanyl]anthracene-9,10-dione
InChI:
InChI=1S/C54H56O2S4/c1-5-9-13-37-17-25-41(26-18-37)57-45-33-47-51(49(35-45)59-43-29-21-39(22-30-43)15-11-7-3)54(56)48-34-46(58-42-27-19-38(20-28-42)14-10-6-2)36-50(52(48)53(47)55)60-44-31-23-40(24-32-44)16-12-8-4/h17-36H,5-16H2,1-4H3
InChI Key:
FWUVLGLBANNKQG-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)Sc1cc(Sc2ccc(cc2)CCCC)cc2c1C(=O)c1c(C2=O)c(Sc2ccc(cc2)CCCC)cc(c1)Sc1ccc(cc1)CCCC
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
864.316g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
865.28g/mol
Monoisotopic Mass:
864.316g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
18.7
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