A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2

NameA8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2
FormulaC134F8H106N8O6S10
UnitDimer
Bound box [Å]49.144(x) 15.514(y) 12.566(z)
Volume [Å^3]9580.258
Mass [au]2396.959
KS HOMO [eV]-5.056
KS LUMO-2.427
KS gap2.629
Triplet en.-
Dipole [D]15.187
Dipole vector-3.317(x), -3.473(y), 14.407(z)
Packing ratio0.033
InChIKeyMVGLCVSSHXRLJS-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)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)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)c4oc5c(c(c6c(c5c5cc(c(c(c5)C)F)F)c(cs6)OC)c5ccc(cc5)C)c4C)F)SC)C)n3C)F)s2)SC)OC)c2ccc(cc2)C)c1C)F
CANONICAL SMILESCOc1cc(ccc1C)c1nc2c(nc1c1cc(C)cc(c1)C)c(c1sc3c(c1)n(c(c3F)c1oc3c(c1C)c(c1ccc(cc1)C)c1c(c3c3cc(C)c(c(c3)F)F)c(OC)cs1)C)c(c(c2c1c(F)c2c(n1C)c(c(s2)c1sc2c(c1OC)c(c1cc(C)c(c(c1)F)F)c1c(c2c2ccc(cc2)C)c(C)c(o1)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)SC)C)SC
InChIInChI=1S/C134H106F8N8O6S10/c1-55-27-33-69(34-28-55)93-87-65(11)119(155-121(87)91(95-83(153-21)53-161-128(93)95)73-45-63(9)99(137)77(135)47-73)116-103(141)126-79(147(116)15)51-85(164-126)97-112-110(144-106(72-38-32-62(8)82(50-72)152-20)108(146-112)76-43-59(5)40-60(6)44-76)90(68(14)125(97)159-25)115-102(140)131-118(150(115)18)132(160-26)134(166-131)133-123(154-22)98-92(74-46-64(10)100(138)78(136)48-74)122-88(94(129(98)165-133)70-35-29-56(2)30-36-70)66(12)120(156-122)117-104(142)127-80(148(117)16)52-84(163-127)96-111-109(89(67(13)124(96)158-24)114-101(139)130-113(149(114)17)86(157-23)54-162-130)143-105(71-37-31-61(7)81(49-71)151-19)107(145-111)75-41-57(3)39-58(4)42-75/h27-54H,1-26H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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