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126675-85-2 | 2,6-Naphthalenedicarboxylic acid, 2-octyl 6-[4'-[[[1-(trifluoromethyl)heptyl]oxy]carbonyl][1,1'-biphenyl]-4-yl] ester
CAS No: 126675-85-2 Catalog No: AG000T2X MDL No:
Product Description
Catalog Number:
AG000T2X
Chemical Name:
2,6-Naphthalenedicarboxylic acid, 2-octyl 6-[4'-[[[1-(trifluoromethyl)heptyl]oxy]carbonyl][1,1'-biphenyl]-4-yl] ester
CAS Number:
126675-85-2
Molecular Formula:
C41H45F3O6
Molecular Weight:
690.7876
IUPAC Name:
6-[4-[2-octyl-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]phenoxy]carbonylnaphthalene-2-carboxylate
InChI:
InChI=1S/C41H45F3O6/c1-3-5-7-9-10-11-13-31-27-34(40(48)50-37(41(42,43)44)14-12-8-6-4-2)21-24-36(31)28-19-22-35(23-20-28)49-39(47)33-18-16-29-25-32(38(45)46)17-15-30(29)26-33/h15-27,37H,3-14H2,1-2H3,(H,45,46)/p-1
InChI Key:
JEQDEVNDZVVPCL-UHFFFAOYSA-M
SMILES:
CCCCCCCCOC(=O)c1ccc2c(c1)ccc(c2)C(=O)Oc1ccc(cc1)c1ccc(cc1)C(=O)OC(C(F)(F)F)CCCCCC
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
689.309g/mol
Formal Charge:
-1
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
689.792g/mol
Monoisotopic Mass:
689.309g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
14.3
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