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189039-68-7 | Benzene, 1,1'-oxybis[3,4-bis(2-phenylethynyl)-
CAS No: 189039-68-7 Catalog No: AG002HQX MDL No:
Product Description
Catalog Number:
AG002HQX
Chemical Name:
Benzene, 1,1'-oxybis[3,4-bis(2-phenylethynyl)-
CAS Number:
189039-68-7
Molecular Formula:
C44H26O
Molecular Weight:
570.6766
IUPAC Name:
4-[3,4-bis(2-phenylethynyl)phenoxy]-1,2-bis(2-phenylethynyl)benzene
InChI:
InChI=1S/C44H26O/c1-5-13-35(14-6-1)21-25-39-29-31-43(33-41(39)27-23-37-17-9-3-10-18-37)45-44-32-30-40(26-22-36-15-7-2-8-16-36)42(34-44)28-24-38-19-11-4-12-20-38/h1-20,29-34H
InChI Key:
WHIZDVUVJZCEGZ-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C#Cc1cc(ccc1C#Cc1ccccc1)Oc1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
570.198g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
570.691g/mol
Monoisotopic Mass:
570.198g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.5
Literature
| Title | Journal |
|---|---|
| Three bis-ortho-diynylarenes (BODA). | Acta crystallographica. Section C, Crystal structure communications 20030301 |
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