A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2

NameA8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2
FormulaC128F6H106N10O2S18
UnitDimer
Bound box [Å]47.685(x) 16.416(y) 11.699(z)
Volume [Å^3]9158.365
Mass [au]2507.394
KS HOMO [eV]-5.303
KS LUMO-2.466
KS gap2.837
Triplet en.-
Dipole [D]14.560
Dipole vector8.454(x), -9.908(y), 6.507(z)
Packing ratio0.038
InChIKeyIIQCTEPWTLOSQM-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)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(c(s3)c1c(c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3cc(cc(c3)C)C)c3ccc(c(c3)OC)C)c3cc4c(s3)c(c(n4C)c3c(c4c(c5c(c(c4n3C)c3ccc(s3)SC)c(cs5)SC)c3cc(c(s3)C)F)C)F)SC)C)n2C)F)s1)SC)SC)c1cc(c(s1)C)F)C)F
CANONICAL SMILESCSc1ccc(s1)c1c2c(SC)c(sc2c(c2c1n(C)c(c2C)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(c(s1)C)F)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)c1c(C)c2c(n1C)c(c1ccc(s1)SC)c1c(c2c2cc(c(s2)C)F)scc1SC)C)C
InChIInChI=1S/C128H106F6N10O2S18/c1-51-37-52(2)40-65(39-51)101-99(63-31-29-55(5)71(43-63)145-19)135-103-85(112-95(131)124-109(143(112)17)80(148-22)50-156-124)59(9)117(151-25)92(105(103)137-101)77-48-70-120(161-77)98(134)115(140(70)14)108-58(8)84-90(76-46-68(130)62(12)158-76)122-94(88(111(84)142(108)16)74-34-36-82(150-24)160-74)123(153-27)127(163-122)128-126(154-28)116-125(164-128)96(132)113(144(116)18)86-60(10)118(152-26)93(106-104(86)136-100(64-32-30-56(6)72(44-64)146-20)102(138-106)66-41-53(3)38-54(4)42-66)78-47-69-119(162-78)97(133)114(139(69)13)107-57(7)83-89(75-45-67(129)61(11)157-75)121-91(79(147-21)49-155-121)87(110(83)141(107)15)73-33-35-81(149-23)159-73/h29-50H,1-28H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

Back to the list