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138627-63-1 | 8,16-Pyranthrenedione, bis[(4-methylphenyl)thio]- (9CI)
CAS No: 138627-63-1 Catalog No: AG0018WQ MDL No:
Product Description
Catalog Number:
AG0018WQ
Chemical Name:
8,16-Pyranthrenedione, bis[(4-methylphenyl)thio]- (9CI)
CAS Number:
138627-63-1
Molecular Formula:
C44H26O2S2
Molecular Weight:
650.8060
IUPAC Name:
1,2-bis[(4-methylphenyl)sulfanyl]pyranthrene-8,16-dione
InChI:
InChI=1S/C44H26O2S2/c1-23-7-13-27(14-8-23)47-36-20-19-30-35-22-26-11-17-32-39-34(29-5-3-4-6-31(29)42(32)45)21-25-12-18-33(40(35)38(25)37(26)39)43(46)41(30)44(36)48-28-15-9-24(2)10-16-28/h3-22H,1-2H3
InChI Key:
PRGUGYLCUCDOBE-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)Sc1c(ccc2c1C(=O)c1ccc3c4c1c2cc1c4c2c(c3)c3ccccc3C(=O)c2cc1)Sc1ccc(cc1)C
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
650.137g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
650.81g/mol
Monoisotopic Mass:
650.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.2
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