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127498-48-0 | 1,3,4-Oxadiazole, 2,2'-(1,4-phenylene)bis[5-[4-(decyloxy)phenyl]-
CAS No: 127498-48-0 Catalog No: AG000X4S MDL No:
Product Description
Catalog Number:
AG000X4S
Chemical Name:
1,3,4-Oxadiazole, 2,2'-(1,4-phenylene)bis[5-[4-(decyloxy)phenyl]-
CAS Number:
127498-48-0
Molecular Formula:
C42H54N4O4
Molecular Weight:
678.9026
IUPAC Name:
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
InChI:
InChI=1S/C42H54N4O4/c1-3-5-7-9-11-13-15-17-31-47-37-27-23-35(24-28-37)41-45-43-39(49-41)33-19-21-34(22-20-33)40-44-46-42(50-40)36-25-29-38(30-26-36)48-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3
InChI Key:
MLXSKYPXYOJQAZ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCOc1ccc(cc1)c1nnc(o1)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)OCCCCCCCCCC
Properties
Complexity:
776
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
678.415g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
678.918g/mol
Monoisotopic Mass:
678.415g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.2
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