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Home > Nitro Compounds > 84674-84-0
84674-84-0 | 9,10-Anthracenedione, 1,5-dihydroxy-4-nitro-2,6-dinonyl-8-(phenylthio)-
CAS No: 84674-84-0 Catalog No: AG004POR MDL No:
Product Description
Catalog Number:
AG004POR
Chemical Name:
9,10-Anthracenedione, 1,5-dihydroxy-4-nitro-2,6-dinonyl-8-(phenylthio)-
CAS Number:
84674-84-0
Molecular Formula:
C38H47NO6S
Molecular Weight:
645.8479
IUPAC Name:
1,5-dihydroxy-4-nitro-2,6-di(nonyl)-8-phenylsulfanylanthracene-9,10-dione
InChI:
InChI=1S/C38H47NO6S/c1-3-5-7-9-11-13-16-20-26-24-29(39(44)45)31-33(35(26)40)38(43)32-30(46-28-22-18-15-19-23-28)25-27(36(41)34(32)37(31)42)21-17-14-12-10-8-6-4-2/h15,18-19,22-25,40-41H,3-14,16-17,20-21H2,1-2H3
InChI Key:
CYSHZLYMRMVDBC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCc1cc(Sc2ccccc2)c2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1[N+](=O)[O-])CCCCCCCCC
Properties
Complexity:
950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
645.312g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
645.855g/mol
Monoisotopic Mass:
645.312g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.3
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