AC1LYP89 structure

AC1LYP89

12-(4-methoxyphenyl)-16-prop-2-enylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one

Also Known As: 1-(allylthio)-4-(4-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one|4-(4-methoxyphenyl)-1-(prop-2-en-1-ylsulfanyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one

CAS: 373376-95-5
Molecular Formula C28H28N4O2S
Molecular Weight 484.1933 g/mol
LogP 5.5919
Topological Polar Surface Area 61.42 Ų
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
Rotatable Bonds 5
Exact Mass 484.1933
Monoisotopic Mass 484.1933
Heavy Atoms 35
Complexity 1479.6124

Chemical Identifiers

CAS Number 373376-95-5
SMILES COC1=CC=C(C=C1)N2C(=O)C3=C(C4=CC=CC=C4CC35CCCCC5)N6C2=NN=C6SCC=C

Product Overview

AC1LYP89 (CAS 373376-95-5), with molecular formula C28H28N4O2S and molecular weight 484.1933 g/mol. IUPAC: 12-(4-methoxyphenyl)-16-prop-2-enylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one.

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