[2,3,4,4-tetrakis(2,4-ditert-butylphenyl)-1-phosphono-biphenylen-1-yl]phosphonic acid

Systemtic Name: [2,3,4,4-tetrakis(2,4-ditert-butylphenyl)-1-phosphono-biphenylen-1-yl]phosphonic acid Openeye Name: [2,3,4,4-tetrakis(2,4-ditert-butylphenyl)-1-phosphono-biphenylen-1-yl]phosphonic acid CAS Name: [2,3,4,4-tetrakis(2,4-ditert-butylphenyl)-1-phosphono-1-biphenylenyl]phosphonic acid IUPAC Name: [2,3,4,4-tetrakis(2,4-ditert-butylphenyl)-1-phosphonobiphenylen-1-yl]phosphonic acid Traditional Name: [2,3,4,4-tetrakis(2,4-ditert-butylphenyl)-1-phosphono-biphenylen-1-yl]phosphonic acid Formula: C68H92O6P2 MolecularWeight: 1067.402002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C=C1)C2=C(C(C3=C(C2(C4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)C5=C(C=C(C=C5)C(C)(C)C)C(C)(C)C)C6=CC=CC=C63)(P(=O)(O)O)P(=O)(O)O)C7=C(C=C(C=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=C(C=C1)C2=C(C(C3=C(C2(C4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)C5=C(C=C(C=C5)C(C)(C)C)C(C)(C)C)C6=CC=CC=C63)(P(=O)(O)O)P(=O)(O)O)C7=C(C=C(C=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C68H92O6P2/c1-59(2,3)41-29-33-47(51(37-41)63(13,14)15)56-58(48-34-30-42(60(4,5)6)38-52(48)64(16,17)18)68(75(69,70)71,76(72,73)74)57-46-28-26-25-27-45(46)55(57)67(56,49-35-31-43(61(7,8)9)39-53(49)65(19,20)21)50-36-32-44(62(10,11)12)40-54(50)66(22,23)24/h25-40H,1-24H3,(H2,69,70,71)(H2,72,73,74)