9-[3,6,7-tris(9-phosphonoheptadecan-9-yl)naphthalen-2-yl]heptadecan-9-ylphosphonic acid

Systemtic Name: 9-[3,6,7-tris(9-phosphonoheptadecan-9-yl)naphthalen-2-yl]heptadecan-9-ylphosphonic acid Openeye Name: [1-octyl-1-[3,6,7-tris(1-octyl-1-phosphono-nonyl)-2-naphthyl]nonyl]phosphonic acid CAS Name: 9-[3,6,7-tris(9-phosphonoheptadecan-9-yl)-2-naphthalenyl]heptadecan-9-ylphosphonic acid IUPAC Name: 9-[3,6,7-tris(9-phosphonoheptadecan-9-yl)naphthalen-2-yl]heptadecan-9-ylphosphonic acid Traditional Name: [1-octyl-1-[3,6,7-tris(1-octyl-1-phosphono-nonyl)-2-naphthyl]nonyl]phosphonic acid Formula: C78H148O12P4 MolecularWeight: 1401.897564

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCCCCCC)(C1=CC2=CC(=C(C=C2C=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=CC2=CC(=C(C=C2C=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/C78H148O12P4/c1-9-17-25-33-41-49-57-75(91(79,80)81,58-50-42-34-26-18-10-2)71-65-69-67-73(77(93(85,86)87,61-53-45-37-29-21-13-5)62-54-46-38-30-22-14-6)74(78(94(88,89)90,63-55-47-39-31-23-15-7)64-56-48-40-32-24-16-8)68-70(69)66-72(71)76(92(82,83)84,59-51-43-35-27-19-11-3)60-52-44-36-28-20-12-4/h65-68H,9-64H2,1-8H3,(H2,79,80,81)(H2,82,83,84)(H2,85,86,87)(H2,88,89,90)