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Phenanthrene-10-ethanamine, 3-bromo-.beta.-hydroxy-N,N-diheptyl-, o,o-diphenylphosphate

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Phenanthrene-10-ethanamine, 3-bromo-.beta.-hydroxy-N,N-diheptyl-, o,o-diphenylphosphate
SpectraBase Compound ID 3xLTutKmkzo
InChI InChI=1S/C42H51BrNO4P/c1-3-5-7-9-19-29-44(30-20-10-8-6-4-2)33-42(41-31-34-21-17-18-26-38(34)40-32-35(43)27-28-39(40)41)48-49(45,46-36-22-13-11-14-23-36)47-37-24-15-12-16-25-37/h11-18,21-28,31-32,42H,3-10,19-20,29-30,33H2,1-2H3
InChIKey IBBOPGVIWAIDCW-UHFFFAOYSA-N
Mol Weight 744.8 g/mol
Molecular Formula C42H51BrNO4P
Exact Mass 743.273909 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ku3thKJJUzh
Name Phenanthrene-10-ethanamine, 3-bromo-.beta.-hydroxy-N,N-diheptyl-, o,o-diphenylphosphate
Comments Computed using HOSE algorithm
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Exact Mass 743.273909120 u
Formula C42H51BrNO4P
InChI InChI=1S/C42H51BrNO4P/c1-3-5-7-9-19-29-44(30-20-10-8-6-4-2)33-42(41-31-34-21-17-18-26-38(34)40-32-35(43)27-28-39(40)41)48-49(45,46-36-22-13-11-14-23-36)47-37-24-15-12-16-25-37/h11-18,21-28,31-32,42H,3-10,19-20,29-30,33H2,1-2H3
InChIKey IBBOPGVIWAIDCW-UHFFFAOYSA-N
Molecular Weight 744.751 g/mol
SMILES C=12C3=C(C=C(C2=CC=C(C1)Br)C(OP(OC1=CC=CC=C1)(=O)OC1=CC=CC=C1)CN(CCCCCCC)CCCCCCC)C=CC=C3