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879286-45-0 | 2,4-Hexadiyne-1,6-diol, 1,6-diphenyl-1,6-bis[2-(phenylethynyl)phenyl]-
CAS No: 879286-45-0 Catalog No: AG004H1B MDL No:
Product Description
Catalog Number:
AG004H1B
Chemical Name:
2,4-Hexadiyne-1,6-diol, 1,6-diphenyl-1,6-bis[2-(phenylethynyl)phenyl]-
CAS Number:
879286-45-0
Molecular Formula:
C46H30O2
Molecular Weight:
614.7292
IUPAC Name:
1,6-diphenyl-1,6-bis[2-(2-phenylethynyl)phenyl]hexa-2,4-diyne-1,6-diol
InChI:
InChI=1S/C46H30O2/c47-45(41-25-9-3-10-26-41,43-29-15-13-23-39(43)33-31-37-19-5-1-6-20-37)35-17-18-36-46(48,42-27-11-4-12-28-42)44-30-16-14-24-40(44)34-32-38-21-7-2-8-22-38/h1-16,19-30,47-48H
InChI Key:
ABAAGNNMUHKWCE-UHFFFAOYSA-N
SMILES:
OC(c1ccccc1C#Cc1ccccc1)(c1ccccc1)C#CC#CC(c1ccccc1C#Cc1ccccc1)(c1ccccc1)O
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
614.225g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
614.744g/mol
Monoisotopic Mass:
614.225g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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