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2-[[4-[[1-(4-tert-butylphenyl)-2,4,6-trioxo-1,,3-diazinan-5-ylidene]m

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摘 要: 2-[[4-[[1-(4-tert-butylphenyl)-2,4,6-trioxo-1,,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile,Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)OCC4=CC=CC=C4C#N)C(=O)NC2=O,InChI: InChI=1/C29H25N3O4/c1-29(2,,3)22-10-12-23(13-11-
[Synonyms]

[Structure]
 2-[[4-[[1-(4-tert-butylphenyl)-2,4,6-trioxo-1,,3-diazinan-5-ylidene]m

[ Properties Computed from Structure]
Molecular Weight479.5265 [g/mol]
Molecular FormulaC29H25N3O4
XLogP5.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count3
Exact Mass479.184506
MonoIsotopic Mass479.184506
Topological Polar Surface Area99.5
Heavy Atom Count36
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[4-[[1-(4-tert-butylphenyl)-2,4,6-trioxo-1,
3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)OCC4=CC=CC=C4C#N)C(=O)NC2=O
InChI: InChI=1/C29H25N3O4/c1-29(2,
3)22-10-12-23(13-11-22)32-27(34)25(26(33)31-28(32)35)16-19-8-14-24(15-9-
19)36-18-21-7-5-4-6-20(21)17-30/h4-16H,18H2,1-3H3,(H,31,33,35)/f/h31H

 
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