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773060-41-6 | Benzonitrile, 4-[[4-ethynyl-2,5-bis(hexyloxy)phenyl]ethynyl]-
CAS No: 773060-41-6 Catalog No: AG0054RO MDL No:
Product Description
Catalog Number:
AG0054RO
Chemical Name:
Benzonitrile, 4-[[4-ethynyl-2,5-bis(hexyloxy)phenyl]ethynyl]-
CAS Number:
773060-41-6
Molecular Formula:
C29H33NO2
Molecular Weight:
427.5778
IUPAC Name:
4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]benzonitrile
InChI:
InChI=1S/C29H33NO2/c1-4-7-9-11-19-31-28-22-27(18-17-24-13-15-25(23-30)16-14-24)29(21-26(28)6-3)32-20-12-10-8-5-2/h3,13-16,21-22H,4-5,7-12,19-20H2,1-2H3
InChI Key:
JPGVUJCJWDLMDP-UHFFFAOYSA-N
SMILES:
CCCCCCOc1cc(C#C)c(cc1C#Cc1ccc(cc1)C#N)OCCCCCC
Properties
Complexity:
675
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.251g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
427.588g/mol
Monoisotopic Mass:
427.251g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.5
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