A1-F_H-NCH3-D1-H_SCH3-O_S-p2

NameA1-F_H-NCH3-D1-H_SCH3-O_S-p2
FormulaC32F2H22N6O2S4
UnitDimer
Bound box [Å]24.825(x) 8.184(y) 9.058(z)
Volume [Å^3]1840.271
Mass [au]688.805
KS HOMO [eV]-5.300
KS LUMO-2.513
KS gap2.787
Triplet en.-
Dipole [D]1.531
Dipole vector1.173(x), -0.878(y), -0.444(z)
Packing ratio0.050
InChIKeyMTXSALSYQKXPKY-UHFFFAOYSA-N
SMILESc1(cc(cc2nn(nc12)C)F)c1ccc(c2cc(c(o2)c2c(cc(c3c2nn(n3)C)c2ccc(c3cc(co3)SC)s2)F)SC)s1
CANONICAL SMILESCSc1coc(c1)c1ccc(s1)c1cc(F)c(c2c1nn(n2)C)c1oc(cc1SC)c1ccc(s1)c1cc(F)cc2c1nn(n2)C
InChIInChI=1S/C32H22F2N6O2S4/c1-39-35-20-10-15(33)9-17(29(20)36-39)23-6-8-26(46-23)22-13-27(44-4)32(42-22)28-19(34)12-18(30-31(28)38-40(2)37-30)24-5-7-25(45-24)21-11-16(43-3)14-41-21/h5-14H,1-4H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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