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155271-94-6 | 1H-Purine-2,6-dione, 8-(2-[1,1'-biphenyl]-4-ylethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155271-94-6 Catalog No: AG001NSK MDL No:
Product Description
Catalog Number:
AG001NSK
Chemical Name:
1H-Purine-2,6-dione, 8-(2-[1,1'-biphenyl]-4-ylethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155271-94-6
Molecular Formula:
C24H24N4O2
Molecular Weight:
400.4730
IUPAC Name:
1,3-diethyl-7-methyl-8-[2-(4-phenylphenyl)ethenyl]purine-2,6-dione
InChI:
InChI=1S/C24H24N4O2/c1-4-27-22-21(23(29)28(5-2)24(27)30)26(3)20(25-22)16-13-17-11-14-19(15-12-17)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3
InChI Key:
CSDVLHMHADWIGZ-UHFFFAOYSA-N
SMILES:
CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1ccc(cc1)c1ccccc1
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.19g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.482g/mol
Monoisotopic Mass:
400.19g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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