calcium; octadecanoate; tris(2,4-ditert-butylphenyl) phosphite

Systemtic Name: calcium; octadecanoate; tris(2,4-ditert-butylphenyl) phosphite Openeye Name: calcium; octadecanoate; tris(2,4-ditert-butylphenyl) phosphite CAS Name: calcium; octadecanoate; phosphorous acid tris(2,4-ditert-butylphenyl) ester IUPAC Name: calcium; octadecanoate; tris(2,4-ditert-butylphenyl) phosphite Traditional Name: calcium; phosphorous acid tris(2,4-ditert-butylphenyl) ester; stearate Formula: C78H133CaO7P MolecularWeight: 1253.938181

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Ca+2]

InChI

InChI=1S/C42H63O3P.2C18H36O2.Ca/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h19-27H,1-18H3;2*2-17H2,1H3,(H,19,20);/q;;;+2/p-2