3,9-Bis(4-Hydroxybenzyl)-6-Isobutyl-4,10,12-Trimethyl-3,4,6,7,9,10,12,13-Octahydro-1,4,7,10,13-Benzopentaazacyclohexadecine-2,5,8,11,14(1H)-Pentone

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Formula C36H43N5O7
IUPAC Name (4s,7s,10s,13s)-7,13-bis[(4-hydroxyphenyl)methyl]-10-isobutyl-4,6,12-trimethyl-3,6,9,12,15-pentazabicyclo[14.4.0]icosa-1(16),17,19-triene-2,5,8,11,14-pentone
Molecular Mass 657.756 g·mol−1
Heat of Formation -1106.6 ± 16.7 kJ·mol−1
Dipole Moment 7.50 ± 1.08 D
Volume 790.96 Å 3
Surface Area 589.34 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
InChIKey CXJXJVPRDGROSV-RHFBVIABSA-N
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