A1-H_CH3-NCH3-D3-OCH3_H-O_S-p2

NameA1-H_CH3-NCH3-D3-OCH3_H-O_S-p2
FormulaC34H28N6O4S2
UnitDimer
Bound box [Å]23.739(x) 11.561(y) 5.113(z)
Volume [Å^3]1403.201
Mass [au]648.756
KS HOMO [eV]-4.683
KS LUMO-2.083
KS gap2.599
Triplet en.-
Dipole [D]4.914
Dipole vector4.870(x), -0.636(y), 0.160(z)
Packing ratio0.061
InChIKeyNUESLRKVYLCXNH-UHFFFAOYSA-N
SMILESc1(c(ccc2nn(nc12)C)C)c1ccc(c2c(cc(o2)c2cc(c(c3c2nn(n3)C)c2ccc(c3c(cco3)OC)s2)C)OC)s1
CANONICAL SMILESCOc1cc(oc1c1ccc(s1)c1c(C)ccc2c1nn(n2)C)c1cc(C)c(c2c1nn(n2)C)c1ccc(s1)c1occc1OC
InChIInChI=1S/C34H28N6O4S2/c1-17-7-8-20-31(37-39(3)35-20)28(17)24-10-12-27(46-24)34-23(42-6)16-22(44-34)19-15-18(2)29(32-30(19)36-40(4)38-32)25-9-11-26(45-25)33-21(41-5)13-14-43-33/h7-16H,1-6H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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