A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2

NameA8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2
FormulaC132F6H100N4O10S14
UnitDimer
Bound box [Å]49.692(x) 15.574(y) 14.752(z)
Volume [Å^3]11416.383
Mass [au]2465.100
KS HOMO [eV]-4.910
KS LUMO-2.596
KS gap2.313
Triplet en.-
Dipole [D]8.266
Dipole vector1.360(x), 7.029(y), -4.132(z)
Packing ratio0.029
InChIKeyLIQKGYXTZPBZGF-UHFFFAOYSA-N
SMILESc1(c(cc(c2c1nc(c(n2)c1cc(c(c(c1)SC)SC)C)c1cc(c(c(c1)F)OC)C)c1cc2c(s1)ccs2)OC)c1c(c2c(s1)c(c(o2)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(c(s3)c2cc3c(cc(c4cc(c(c5c4nc(c(n5)c4cc(c(c(c4)F)OC)C)c4cc(c(c(c4)SC)SC)C)c4c(c5c(s4)c(c(o5)c4oc5c(c(c6c(c5c5cc(c(c(c5)C)F)F)c(cs6)OC)c5ccc(cc5)C)c4C)SC)C)OC)s3)s2)OC)c2ccc(cc2)C)c1C)SC)C
CANONICAL SMILESCSc1cc(cc(c1SC)C)c1nc2c(cc(c(c2nc1c1cc(C)c(c(c1)F)OC)c1sc2c(c1C)oc(c2SC)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)OC)c1cc2c(s1)cc(s2)c1sc2c(c1OC)c(c1cc(C)c(c(c1)F)F)c1c(c2c2ccc(cc2)C)c(C)c(o1)c1oc2c(c1SC)sc(c2C)c1c(OC)cc(c2c1nc(c1cc(C)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)SC)c1sc2c(c1)scc2
InChIInChI=1S/C132H100F6N4O10S14/c1-53-25-29-65(30-26-53)95-91-61(9)113(149-117(91)93(97-81(145-15)52-160-127(95)97)67-35-55(3)101(137)75(133)41-67)120-129(157-23)131-115(151-120)63(11)125(165-131)99-80(144-14)48-74(108-110(99)142-104(70-38-58(6)112(147-17)78(136)44-70)106(140-108)72-40-60(8)123(156-22)89(46-72)154-20)84-50-86-87(162-84)51-90(163-86)126-119(148-18)100-94(68-36-56(4)102(138)76(134)42-68)118-92(96(128(100)166-126)66-31-27-54(2)28-32-66)62(10)114(150-118)121-130(158-24)132-116(152-121)64(12)124(164-132)98-79(143-13)47-73(83-49-85-82(161-83)33-34-159-85)107-109(98)141-103(69-37-57(5)111(146-16)77(135)43-69)105(139-107)71-39-59(7)122(155-21)88(45-71)153-19/h25-52H,1-24H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

Back to the list