A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2

NameA2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2
FormulaC84F4H70N8O2S16
UnitDimer
Bound box [Å]34.988(x) 17.502(y) 11.759(z)
Volume [Å^3]7200.673
Mass [au]1812.492
KS HOMO [eV]-5.116
KS LUMO-2.808
KS gap2.308
Triplet en.-
Dipole [D]8.366
Dipole vector-6.556(x), 0.316(y), 5.188(z)
Packing ratio0.035
InChIKeyJFNHCOCHPKBRMV-UHFFFAOYSA-N
SMILESc1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(c(s3)c1c(c(c(c2cc(c(c3c2nsn3)c2c(c(c(n2C)c2c(c3c(c4c(c(c3n2C)c2ccc(s2)SC)c(cs4)SC)c2cc(c(s2)C)F)C)C)SC)C)o1)F)SC)SC)c1cc(c(s1)C)F)C)C)SC
CANONICAL SMILESCSc1ccc(s1)c1c2c(SC)c(sc2c(c2c1n(C)c(c2C)c1n(C)c(c(c1C)SC)c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)c1sc(c(c1)F)C)c1oc(c(c1SC)F)c1cc(C)c(c2c1nsn2)c1c(SC)c(c(n1C)c1n(C)c2c(c1C)c(c1sc(c(c1)F)C)c1c(c2c2ccc(s2)SC)c(SC)cs1)C
InChIInChI=1S/C84H70F4N8O2S16/c1-31-25-39(75-61(87)47(99-13)29-97-75)63-65(91-113-89-63)51(31)73-78(103-17)36(6)70(96(73)12)68-34(4)54-58(46-28-42(86)38(8)109-46)81-60(56(72(54)94(68)10)44-22-24-50(102-16)111-44)82(105-19)84(112-81)77-83(106-20)62(88)76(98-77)40-26-32(2)52(66-64(40)90-114-92-66)74-79(104-18)35(5)69(95(74)11)67-33(3)53-57(45-27-41(85)37(7)108-45)80-59(48(100-14)30-107-80)55(71(53)93(67)9)43-21-23-49(101-15)110-43/h21-30H,1-20H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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