A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D8-H_SCH3_SCH3_F-NCH3_S-p2

NameA7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D8-H_SCH3_SCH3_F-NCH3_S-p2
FormulaC100F4H90N8O6S14
UnitDimer
Bound box [Å]37.265(x) 17.643(y) 14.921(z)
Volume [Å^3]9810.233
Mass [au]2024.704
KS HOMO [eV]-5.166
KS LUMO-2.597
KS gap2.569
Triplet en.-
Dipole [D]12.926
Dipole vector-9.056(x), 6.360(y), 6.681(z)
Packing ratio0.028
InChIKeyPWJOJRUGHXHEII-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1c(c2c(c3c(cc2n1C)c(c(s3)c1c(c(c(c2c(c(c(c3c2nc(c(n3)c2cc(cc(c2)OC)SC)c2cc(c(c(c2)C)F)C)c2ccc(o2)c2c(c3c(c4c(cc3n2C)c(cs4)F)SC)SC)SC)SC)n1C)SC)OC)F)SC)SC
CANONICAL SMILESCOc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3c(SC)c4c(n3C)cc3c(c4SC)scc3F)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1c(SC)c(c(n1C)c1sc2c(c1F)cc1c(c2SC)c(SC)c(n1C)c1ccc(o1)c1c(SC)c(SC)c(c2c1nc(c1cc(OC)cc(c1)SC)c(n2)c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)OC)SC
InChIInChI=1S/C100H90F4N8O6S14/c1-43-29-47(30-44(2)71(43)102)74-76(49-33-51(113-9)37-53(35-49)119-13)105-78-67(95(126-20)97(128-22)69(80(78)107-74)84-90(121-15)64(115-11)41-109(84)5)60-25-28-63(117-60)83-92(123-17)66-59(111(83)7)40-56-73(104)99(132-89(56)94(66)125-19)86-87(116-12)100(130-24)85(112(86)8)70-81-79(106-77(50-34-52(114-10)38-54(36-50)120-14)75(108-81)48-31-45(3)72(103)46(4)32-48)68(96(127-21)98(70)129-23)61-26-27-62(118-61)82-91(122-16)65-58(110(82)6)39-55-57(101)42-131-88(55)93(65)124-18/h25-42H,1-24H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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