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823814-00-2 | Isoquinoline, 1,2,3,4-tetrahydro-2-phenyl-1-(phenylethynyl)-
CAS No: 823814-00-2 Catalog No: AG004X1S MDL No:
Product Description
Catalog Number:
AG004X1S
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-2-phenyl-1-(phenylethynyl)-
CAS Number:
823814-00-2
Molecular Formula:
C23H19N
Molecular Weight:
309.4037
IUPAC Name:
2-phenyl-1-(2-phenylethynyl)-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C23H19N/c1-3-9-19(10-4-1)15-16-23-22-14-8-7-11-20(22)17-18-24(23)21-12-5-2-6-13-21/h1-14,23H,17-18H2
InChI Key:
KOGRVHYAZGYPPK-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C#CC1N(CCc2c1cccc2)c1ccccc1
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.152g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.412g/mol
Monoisotopic Mass:
309.152g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
3.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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