A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p2

NameA8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p2
FormulaC132F8H112N10O18S14
UnitDimer
Bound box [Å]47.601(x) 16.546(y) 15.187(z)
Volume [Å^3]11961.664
Mass [au]2727.227
KS HOMO [eV]-5.056
KS LUMO-2.589
KS gap2.467
Triplet en.-
Dipole [D]6.569
Dipole vector0.937(x), -5.075(y), -4.064(z)
Packing ratio0.030
InChIKeySISIBCJFLBVGAC-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)cc(s3)c2c(c3c(c(c(c4c(c(c(c5c4nc(c(n5)c4cc(c(c(c4)F)OC)F)c4cc(c(c(c4)C)OC)SC)c4c(c5c(s4)c(c(n5C)c4oc5c(c(c6c(c5c5cc(c(o5)C)SC)ccs6)c5cc(c(F)n5C)OC)c4OC)SC)OC)OC)SC)n3C)OC)s2)F)c2cc(c(F)n2C)OC)c1OC)SC)OC
CANONICAL SMILESCSc1cc(oc1C)c1c2cc(sc2c(c2c1oc(c2OC)c1c(SC)c2c(n1C)c(c(s2)c1c(OC)c(SC)c(c2c1nc(c1cc(F)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)OC)c1c(OC)c2c(n1C)c(cs2)F)OC)c1cc(c(n1C)F)OC)c1sc2c(c1F)n(c(c2OC)c1c(SC)c(OC)c(c2c1nc(c1cc(C)c(c(c1)SC)OC)c(n2)c1cc(F)c(c(c1)F)OC)c1sc2c(c1OC)n(c(c2SC)c1oc2c(c1OC)c(c1cc(c(n1C)F)OC)c1c(c2c2cc(c(o2)C)SC)ccs1)C)C
InChIInChI=1S/C132H112F8N10O18S14/c1-49-35-53(41-72(171-27)102(49)153-13)86-88(55-37-59(133)104(155-15)60(134)38-55)143-92-83(110(159-19)121(173-29)81(90(92)141-86)95-114(161-21)125-94(147(95)7)63(137)48-178-125)123-117(164-24)101-130(181-123)128(176-32)99(150(101)10)113-109(158-18)80-78(65-45-69(152-12)132(140)146(65)6)119-58(76(107(80)168-113)67-47-71(170-26)52(4)166-67)43-74(179-119)120-85(138)97-126(180-120)115(162-22)96(148(97)8)82-91-93(144-89(56-39-61(135)105(156-16)62(136)40-56)87(142-91)54-36-50(2)103(154-14)73(42-54)172-28)84(111(160-20)122(82)174-30)124-116(163-23)100-129(182-124)127(175-31)98(149(100)9)112-108(157-17)79-77(64-44-68(151-11)131(139)145(64)5)118-57(33-34-177-118)75(106(79)167-112)66-46-70(169-25)51(3)165-66/h33-48H,1-32H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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