calcium (3,5-ditert-butyl-4-ethyl-phenyl)-phosphonato-methanol

Systemtic Name: calcium (3,5-ditert-butyl-4-ethyl-phenyl)-phosphonato-methanol Openeye Name: calcium (3,5-ditert-butyl-4-ethyl-phenyl)-phosphonato-methanol CAS Name: calcium (3,5-ditert-butyl-4-ethylphenyl)-phosphonatomethanol IUPAC Name: calcium (3,5-ditert-butyl-4-ethylphenyl)-phosphonatomethanol Traditional Name: calcium (3,5-ditert-butyl-4-ethyl-phenyl)-phosphonato-methanol Formula: C34H54CaO8P2-2 MolecularWeight: 692.813282

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1C(C)(C)C)C(O)P(=O)([O-])[O-])C(C)(C)C.CCC1=C(C=C(C=C1C(C)(C)C)C(O)P(=O)([O-])[O-])C(C)(C)C.[Ca+2]

Isomeric SMILES

CCC1=C(C=C(C=C1C(C)(C)C)C(O)P(=O)([O-])[O-])C(C)(C)C.CCC1=C(C=C(C=C1C(C)(C)C)C(O)P(=O)([O-])[O-])C(C)(C)C.[Ca+2]

InChI

InChI=1S/2C17H29O4P.Ca/c2*1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7;/h2*9-10,15,18H,8H2,1-7H3,(H2,19,20,21);/q;;+2/p-4