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875773-48-1 | 1,2,4-Oxadiazole, 5,5',5''-(1,3,5-benzenetriyl)tris[3-[4-(hexyloxy)phenyl]-
CAS No: 875773-48-1 Catalog No: AG004IYT MDL No:
Product Description
Catalog Number:
AG004IYT
Chemical Name:
1,2,4-Oxadiazole, 5,5',5''-(1,3,5-benzenetriyl)tris[3-[4-(hexyloxy)phenyl]-
CAS Number:
875773-48-1
Molecular Formula:
C48H54N6O6
Molecular Weight:
810.9790
IUPAC Name:
5-[3,5-bis[3-(4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(4-hexoxyphenyl)-1,2,4-oxadiazole
InChI:
InChI=1S/C48H54N6O6/c1-4-7-10-13-28-55-40-22-16-34(17-23-40)43-49-46(58-52-43)37-31-38(47-50-44(53-59-47)35-18-24-41(25-19-35)56-29-14-11-8-5-2)33-39(32-37)48-51-45(54-60-48)36-20-26-42(27-21-36)57-30-15-12-9-6-3/h16-27,31-33H,4-15,28-30H2,1-3H3
InChI Key:
AHIKTVVGLOYCNL-UHFFFAOYSA-N
SMILES:
CCCCCCOc1ccc(cc1)c1noc(n1)c1cc(cc(c1)c1onc(n1)c1ccc(cc1)OCCCCCC)c1onc(n1)c1ccc(cc1)OCCCCCC
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
810.41g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
810.996g/mol
Monoisotopic Mass:
810.41g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.5
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