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773060-39-2 | Benzene, 1-ethynyl-2,5-bis(hexyloxy)-4-(phenylethynyl)-
CAS No: 773060-39-2 Catalog No: AG0054RP MDL No:
Product Description
Catalog Number:
AG0054RP
Chemical Name:
Benzene, 1-ethynyl-2,5-bis(hexyloxy)-4-(phenylethynyl)-
CAS Number:
773060-39-2
Molecular Formula:
C28H34O2
Molecular Weight:
402.5684
IUPAC Name:
1-ethynyl-2,5-dihexoxy-4-(2-phenylethynyl)benzene
InChI:
InChI=1S/C28H34O2/c1-4-7-9-14-20-29-27-23-26(19-18-24-16-12-11-13-17-24)28(22-25(27)6-3)30-21-15-10-8-5-2/h3,11-13,16-17,22-23H,4-5,7-10,14-15,20-21H2,1-2H3
InChI Key:
GOTYDKHMYZTLEM-UHFFFAOYSA-N
SMILES:
CCCCCCOc1cc(C#Cc2ccccc2)c(cc1C#C)OCCCCCC
Properties
Complexity:
553
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.256g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.578g/mol
Monoisotopic Mass:
402.256g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
18.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
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