A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2

NameA8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2
FormulaC134F6H108N8O4S14
UnitDimer
Bound box [Å]49.780(x) 16.888(y) 14.351(z)
Volume [Å^3]12064.734
Mass [au]2457.220
KS HOMO [eV]-5.206
KS LUMO-2.408
KS gap2.799
Triplet en.-
Dipole [D]4.256
Dipole vector-3.311(x), -2.305(y), -1.356(z)
Packing ratio0.028
InChIKeyIVCLLHHLWOXRFT-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)OC)C)c1cc(cc(c1)C)C)c1c(c2c(c(cs2)SC)n1C)F)C)SC)c1cc2c(s1)c(c(n2C)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(c(s3)c2c(c3c(c(c(c4c(c(c(c5c4nc(c(n5)c4cc(cc(c4)C)C)c4ccc(c(c4)OC)C)c4cc5c(s4)c(c(n5C)c4sc5c(c(c6c(c5c5cc(cc(c5)F)SC)c(cs6)C)c5cc(cc(c5)C)OC)c4)F)SC)C)n3C)F)s2)SC)C)c2cc(cc(c2)C)OC)c1)F
CANONICAL SMILESCOc1cc(C)cc(c1)c1c2sc(c(c2c(c2c1cc(s2)c1c(F)c2c(n1C)cc(s2)c1c(SC)c(C)c(c2c1nc(c1cc(C)cc(c1)C)c(n2)c1ccc(c(c1)OC)C)c1c(F)c2c(n1C)c(cs2)SC)c1cc(F)cc(c1)SC)C)c1sc2c(c1SC)n(c(c2F)c1c(C)c(SC)c(c2c1nc(c1ccc(c(c1)OC)C)c(n2)c1cc(C)cc(c1)C)c1sc2c(c1)n(c(c2F)c1cc2c(s1)c(c1cc(F)cc(c1)SC)c1c(c2c2cc(C)cc(c2)OC)scc1C)C)C
InChIInChI=1S/C134H108F6N8O4S14/c1-57-31-58(2)36-75(35-57)110-108(69-29-27-63(7)87(47-69)151-19)141-112-96(119-106(139)131-118(147(119)15)93(155-23)56-160-131)67(11)122(156-24)102(114(112)143-110)89-54-86-128(161-89)105(138)117(146(86)14)92-52-84-99(72-34-62(6)40-80(44-72)150-18)130-95(101(126(84)164-92)74-42-78(136)50-82(46-74)154-22)66(10)124(165-130)134-133(158-26)121-132(166-134)107(140)120(148(121)16)97-68(12)123(157-25)103(115-113(97)142-109(70-30-28-64(8)88(48-70)152-20)111(144-115)76-37-59(3)32-60(4)38-76)90-53-85-127(162-90)104(137)116(145(85)13)91-51-83-98(71-33-61(5)39-79(43-71)149-17)129-94(65(9)55-159-129)100(125(83)163-91)73-41-77(135)49-81(45-73)153-21/h27-56H,1-26H3
XC func.B3LYP

DFT-relaxed molecular geometry