(1R,2R,3As,5S,5Ar,8S,8As,10As,10Bs,10Cs)-1,8-Diisocyano-1,2,5,8-Tetramethylhexadecahydropyrene

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Formula C22H34N2
IUPAC Name (2r,3r,3as,5as,6s,8ar,9s,10as,10bs,10cs)-3,6-diisocyano-2,3,6,9-tetramethyl-1,2,3a,4,5,5a,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene
Molecular Mass 326.519 g·mol−1
Heat of Formation 79.2 ± 16.7 kJ·mol−1
Dipole Moment 4.97 ± 1.08 D
Volume 446.38 Å 3
Surface Area 345.74 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy 5.57 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,3as,5as,6s,8ar,9s,10as,10bs,10cs)-3,6-diisocyano-2,3,6,9-tetramethyl-1,2,3a,4,5,5a,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene
CAS Number(s)
  • 60197-58-2
InChIKey XLVAONKBFLGZSE-OXEUSEQRSA-N
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