A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D2-OCH3_CH3-S_S-p2

NameA8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D2-OCH3_CH3-S_S-p2
FormulaC96F12H64N6O6S14
UnitDimer
Bound box [Å]45.171(x) 14.297(y) 12.669(z)
Volume [Å^3]8181.989
Mass [au]2074.425
KS HOMO [eV]-4.935
KS LUMO-2.656
KS gap2.280
Triplet en.-
Dipole [D]1.427
Dipole vector-1.291(x), -0.562(y), -0.233(z)
Packing ratio0.033
InChIKeyYHKOTEDKBXDNEY-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)OC)F)SC)c1cc(cc(c1)C)F)c1c(c2c(s1)c(cs2)F)F)SC)OC)c1c(c2c(c(c(s2)c2c(cc(c3c(cc(s3)c3c(c4c(c(c(c5c(c(c(c6c5nc(c(n6)c5cc(cc(c5)C)F)c5cc(c(c(c5)OC)F)SC)c5c(c6c(c(c(s6)c6c(cc(c7c(ccs7)C)s6)OC)F)n5C)F)OC)SC)s4)F)s3)F)C)s2)OC)F)n1C)F
CANONICAL SMILESCOc1cc(sc1c1sc2c(c1F)n(c(c2F)c1c(OC)c(SC)c(c2c1nc(c1cc(C)cc(c1)F)c(n2)c1cc(OC)c(c(c1)SC)F)c1sc2c(c1F)scc2F)C)c1sc(cc1C)c1sc2c(c1F)sc(c2F)c1c(SC)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)F)c(n2)c1cc(C)cc(c1)F)c1c(F)c2c(n1C)c(c(s2)c1sc(cc1OC)c1sccc1C)F
InChIInChI=1S/C96H64F12N6O6S14/c1-33-19-37(24-41(97)21-33)66-68(39-26-44(115-7)57(100)48(28-39)121-13)111-72-55(86-64(107)92-82(130-86)43(99)32-126-92)88(123-15)78(119-11)53(70(72)109-66)74-60(103)91-77(114(74)6)62(105)94(134-91)84-47(118-10)31-52(129-84)81-36(4)23-50(127-81)85-63(106)95-96(131-85)65(108)87(132-95)56-73-71(110-67(38-20-34(2)22-42(98)25-38)69(112-73)40-27-45(116-8)58(101)49(29-40)122-14)54(79(120-12)89(56)124-16)75-59(102)90-76(113(75)5)61(104)93(133-90)83-46(117-9)30-51(128-83)80-35(3)17-18-125-80/h17-32H,1-16H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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