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139593-51-4 | 1,10-Anthracenedione, 2,9-bis[(4-butylphenyl)amino]-4-hydroxy-
CAS No: 139593-51-4 Catalog No: AG001BC5 MDL No:
Product Description
Catalog Number:
AG001BC5
Chemical Name:
1,10-Anthracenedione, 2,9-bis[(4-butylphenyl)amino]-4-hydroxy-
CAS Number:
139593-51-4
Molecular Formula:
C34H34N2O3
Molecular Weight:
518.6454
IUPAC Name:
3-(4-butylanilino)-10-(4-butylphenyl)imino-1,4-dihydroxyanthracen-9-one
InChI:
InChI=1S/C34H34N2O3/c1-3-5-9-22-13-17-24(18-14-22)35-28-21-29(37)30-31(34(28)39)32(26-11-7-8-12-27(26)33(30)38)36-25-19-15-23(16-20-25)10-6-4-2/h7-8,11-21,35,37,39H,3-6,9-10H2,1-2H3
InChI Key:
HPEGVCUECUISIB-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)NC1=CC(=C2C(=C(Nc3ccc(cc3)CCCC)c3c(C2=O)cccc3)C1=O)O
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.257g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
518.657g/mol
Monoisotopic Mass:
518.257g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
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