A1-OCH3_OCH3-O-D3-SCH3_CH3-S_O-p2

NameA1-OCH3_OCH3-O-D3-SCH3_CH3-S_O-p2
FormulaC36H30N4O8S4
UnitDimer
Bound box [Å]21.450(x) 10.233(y) 8.548(z)
Volume [Å^3]1876.239
Mass [au]774.896
KS HOMO [eV]-5.444
KS LUMO-2.768
KS gap2.676
Triplet en.-
Dipole [D]8.866
Dipole vector-1.174(x), -8.731(y), 0.998(z)
Packing ratio0.054
InChIKeyJQBSYDLSFXOCNA-UHFFFAOYSA-N
SMILESc1(c(c(cc2nonc12)OC)OC)c1cc(c(c2c(cc(s2)c2c(c(c(c3c2non3)c2cc(c(c3c(ccs3)SC)o2)C)OC)OC)SC)o1)C
CANONICAL SMILESCOc1c(c2cc(c(s2)c2oc(cc2C)c2c(OC)c(OC)cc3c2non3)SC)c2nonc2c(c1OC)c1cc(c(o1)c1sccc1SC)C
InChIInChI=1S/C36H30N4O8S4/c1-15-11-19(45-30(15)35-21(49-7)9-10-51-35)25-28-29(40-48-39-28)26(34(44-6)33(25)43-5)22-14-23(50-8)36(52-22)31-16(2)12-18(46-31)24-27-17(37-47-38-27)13-20(41-3)32(24)42-4/h9-14H,1-8H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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