4-[2,3,4,5,6-pentakis(4-phosphonoheptan-4-yl)phenyl]heptan-4-ylphosphonic acid

Systemtic Name: 4-[2,3,4,5,6-pentakis(4-phosphonoheptan-4-yl)phenyl]heptan-4-ylphosphonic acid Openeye Name: [1-[2,3,4,5,6-pentakis(1-phosphono-1-propyl-butyl)phenyl]-1-propyl-butyl]phosphonic acid CAS Name: 4-[2,3,4,5,6-pentakis(4-phosphonoheptan-4-yl)phenyl]heptan-4-ylphosphonic acid IUPAC Name: 4-[2,3,4,5,6-pentakis(4-phosphonoheptan-4-yl)phenyl]heptan-4-ylphosphonic acid Traditional Name: [1-[2,3,4,5,6-pentakis(1-phosphono-1-propyl-butyl)phenyl]-1-propyl-butyl]phosphonic acid Formula: C48H96O18P6 MolecularWeight: 1147.107606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC)(C1=C(C(=C(C(=C1C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CCCC(CCC)(C1=C(C(=C(C(=C1C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)C(CCC)(CCC)P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C48H96O18P6/c1-13-25-43(26-14-2,67(49,50)51)37-38(44(27-15-3,28-16-4)68(52,53)54)40(46(31-19-7,32-20-8)70(58,59)60)42(48(35-23-11,36-24-12)72(64,65)66)41(47(33-21-9,34-22-10)71(61,62)63)39(37)45(29-17-5,30-18-6)69(55,56)57/h13-36H2,1-12H3,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)(H2,61,62,63)(H2,64,65,66)