A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D5-OCH3_OCH3-O_NCH3-p2

NameA7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D5-OCH3_OCH3-O_NCH3-p2
FormulaC92F2H88N8O12S8
UnitDimer
Bound box [Å]31.776(x) 13.800(y) 16.799(z)
Volume [Å^3]7366.427
Mass [au]1792.237
KS HOMO [eV]-4.663
KS LUMO-2.597
KS gap2.066
Triplet en.-
Dipole [D]5.076
Dipole vector2.763(x), 2.949(y), -3.072(z)
Packing ratio0.032
InChIKeyOJLLHWVXUILJIM-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1c(c2c(c(c(o2)c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3cc(cc(c3)OC)SC)c3cc(c(c(c3)C)F)C)c3ccc(o3)c3c(c4c(c(co4)OC)n3C)OC)SC)SC)n2C)SC)OC)OC)n1C)OC
CANONICAL SMILESCOc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3c(OC)c4c(n3C)c(co4)OC)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1c(SC)c(c(n1C)c1oc2c(c1OC)n(c(c2OC)c1ccc(o1)c1c(SC)c(SC)c(c2c1nc(c1cc(OC)cc(c1)SC)c(n2)c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)C)OC)SC
InChIInChI=1S/C92H88F2N8O12S8/c1-41-29-45(30-42(2)63(41)93)65-67(47-33-49(103-9)37-51(35-47)115-17)95-69-59(88(118-20)90(120-22)61(71(69)97-65)76-87(117-19)57(105-11)39-99(76)5)53-26-28-56(113-53)74-81(108-14)84-78(101(74)7)82(109-15)85(114-84)79-86(110-16)92(122-24)77(102(79)8)62-72-70(96-68(48-34-50(104-10)38-52(36-48)116-18)66(98-72)46-31-43(3)64(94)44(4)32-46)60(89(119-21)91(62)121-23)54-25-27-55(112-54)73-80(107-13)83-75(100(73)6)58(106-12)40-111-83/h25-40H,1-24H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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