9-[2,4,5-tris(9-phosphonoheptadecan-9-yl)phenyl]heptadecan-9-ylphosphonic acid

Systemtic Name: 9-[2,4,5-tris(9-phosphonoheptadecan-9-yl)phenyl]heptadecan-9-ylphosphonic acid Openeye Name: [1-octyl-1-[2,4,5-tris(1-octyl-1-phosphono-nonyl)phenyl]nonyl]phosphonic acid CAS Name: 9-[2,4,5-tris(9-phosphonoheptadecan-9-yl)phenyl]heptadecan-9-ylphosphonic acid IUPAC Name: 9-[2,4,5-tris(9-phosphonoheptadecan-9-yl)phenyl]heptadecan-9-ylphosphonic acid Traditional Name: [1-octyl-1-[2,4,5-tris(1-octyl-1-phosphono-nonyl)phenyl]nonyl]phosphonic acid Formula: C74H146O12P4 MolecularWeight: 1351.838884

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCCCCCC)(C1=CC(=C(C=C1C(CCCCCCCC)(CCCCCCCC)P(=O)(O)O)C(CCCCCCCC)(CCCCCCCC)P(=O)(O)O)C(CCCCCCCC)(CCCCCCCC)P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CCCCCCCCC(CCCCCCCC)(C1=CC(=C(C=C1C(CCCCCCCC)(CCCCCCCC)P(=O)(O)O)C(CCCCCCCC)(CCCCCCCC)P(=O)(O)O)C(CCCCCCCC)(CCCCCCCC)P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C74H146O12P4/c1-9-17-25-33-41-49-57-71(87(75,76)77,58-50-42-34-26-18-10-2)67-65-69(73(89(81,82)83,61-53-45-37-29-21-13-5)62-54-46-38-30-22-14-6)70(74(90(84,85)86,63-55-47-39-31-23-15-7)64-56-48-40-32-24-16-8)66-68(67)72(88(78,79)80,59-51-43-35-27-19-11-3)60-52-44-36-28-20-12-4/h65-66H,9-64H2,1-8H3,(H2,75,76,77)(H2,78,79,80)(H2,81,82,83)(H2,84,85,86)