[1-(6-bromanylphenanthren-9-yl)-2-(diheptylamino)ethyl] bis(4-nitrophenyl) phosphate

Systemtic Name: [1-(6-bromanylphenanthren-9-yl)-2-(diheptylamino)ethyl] bis(4-nitrophenyl) phosphate Openeye Name: [1-(6-bromo-9-phenanthryl)-2-(diheptylamino)ethyl] bis(4-nitrophenyl) phosphate CAS Name: phosphoric acid [1-(6-bromo-9-phenanthrenyl)-2-(diheptylamino)ethyl] bis(4-nitrophenyl) ester IUPAC Name: [1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] bis(4-nitrophenyl) phosphate Traditional Name: phosphoric acid [1-(6-bromo-9-phenanthryl)-2-(diheptylamino)ethyl] bis(4-nitrophenyl) ester Formula: C42H49BrN3O8P MolecularWeight: 834.731521

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN(CCCCCCC)CC(C1=CC2=CC=CC=C2C3=C1C=CC(=C3)Br)OP(=O)(OC4=CC=C(C=C4)[N+](=O)[O-])OC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCN(CCCCCCC)CC(C1=CC2=CC=CC=C2C3=C1C=CC(=C3)Br)OP(=O)(OC4=CC=C(C=C4)[N+](=O)[O-])OC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C42H49BrN3O8P/c1-3-5-7-9-13-27-44(28-14-10-8-6-4-2)31-42(41-29-32-15-11-12-16-38(32)40-30-33(43)17-26-39(40)41)54-55(51,52-36-22-18-34(19-23-36)45(47)48)53-37-24-20-35(21-25-37)46(49)50/h11-12,15-26,29-30,42H,3-10,13-14,27-28,31H2,1-2H3