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2461-95-2 | 1,4-Butanedione, 1,4-diphenyl-2-(tritylthio)- (7CI,8CI)
CAS No: 2461-95-2 Catalog No: AG002ORX MDL No:
Product Description
Catalog Number:
AG002ORX
Chemical Name:
1,4-Butanedione, 1,4-diphenyl-2-(tritylthio)- (7CI,8CI)
CAS Number:
2461-95-2
Molecular Formula:
C35H28O2S
Molecular Weight:
512.6606
IUPAC Name:
1,4-diphenyl-2-tritylsulfanylbutane-1,4-dione
InChI:
InChI=1S/C35H28O2S/c36-32(27-16-6-1-7-17-27)26-33(34(37)28-18-8-2-9-19-28)38-35(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,33H,26H2
InChI Key:
PJKIROKRZPBNNV-UHFFFAOYSA-N
SMILES:
O=C(C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)c1ccccc1)c1ccccc1
NSC Number:
129860
Properties
Complexity:
686
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
512.181g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
512.667g/mol
Monoisotopic Mass:
512.181g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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