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20872-77-9 | Phosphonic acid, (1-cyano-2(1H)-isoquinolyl)-, di-p-tolyl ester (8CI)
CAS No: 20872-77-9 Catalog No: AG002JVJ MDL No:
Product Description
Catalog Number:
AG002JVJ
Chemical Name:
Phosphonic acid, (1-cyano-2(1H)-isoquinolyl)-, di-p-tolyl ester (8CI)
CAS Number:
20872-77-9
Molecular Formula:
C24H21N2O3P
Molecular Weight:
416.4089
IUPAC Name:
2-bis(4-methylphenoxy)phosphoryl-1H-isoquinoline-1-carbonitrile
InChI:
InChI=1S/C24H21N2O3P/c1-18-7-11-21(12-8-18)28-30(27,29-22-13-9-19(2)10-14-22)26-16-15-20-5-3-4-6-23(20)24(26)17-25/h3-16,24H,1-2H3
InChI Key:
NFXWVIKRJLDWAX-UHFFFAOYSA-N
SMILES:
N#CC1c2ccccc2C=CN1P(=O)(Oc1ccc(cc1)C)Oc1ccc(cc1)C
NSC Number:
121912
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.129g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.417g/mol
Monoisotopic Mass:
416.129g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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