2,4,6-trinitrophenolate; tris(2-azanyl-3,4-dioctyl-phenyl)phosphanium

Systemtic Name: 2,4,6-trinitrophenolate; tris(2-azanyl-3,4-dioctyl-phenyl)phosphanium Openeye Name: 2,4,6-trinitrophenolate; tris(2-amino-3,4-dioctyl-phenyl)phosphonium CAS Name: 2,4,6-trinitrophenolate; tris(2-amino-3,4-dioctylphenyl)phosphonium IUPAC Name: 2,4,6-trinitrophenolate; tris(2-amino-3,4-dioctylphenyl)phosphanium Traditional Name: tris(2-amino-3,4-dioctyl-phenyl)phosphonium picrate Formula: C72H117N6O7P MolecularWeight: 1209.709141

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=C(C(=C(C=C1)[PH+](C2=C(C(=C(C=C2)CCCCCCCC)CCCCCCCC)N)C3=C(C(=C(C=C3)CCCCCCCC)CCCCCCCC)N)N)CCCCCCCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCC1=C(C(=C(C=C1)[PH+](C2=C(C(=C(C=C2)CCCCCCCC)CCCCCCCC)N)C3=C(C(=C(C=C3)CCCCCCCC)CCCCCCCC)N)N)CCCCCCCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C66H114N3P.C6H3N3O7/c1-7-13-19-25-31-37-43-55-49-52-61(64(67)58(55)46-40-34-28-22-16-10-4)70(62-53-50-56(44-38-32-26-20-14-8-2)59(65(62)68)47-41-35-29-23-17-11-5)63-54-51-57(45-39-33-27-21-15-9-3)60(66(63)69)48-42-36-30-24-18-12-6;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h49-54H,7-48,67-69H2,1-6H3;1-2,10H