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

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

Systemtic Name:3-[2,3,4,5,6-pentakis(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
Openeye Name:[1-ethyl-1-[2,3,4,5,6-pentakis(1-ethyl-1-phosphono-propyl)phenyl]propyl]phosphonic acid
CAS Name:3-[2,3,4,5,6-pentakis(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
IUPAC Name:3-[2,3,4,5,6-pentakis(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
Traditional Name:[1-ethyl-1-[2,3,4,5,6-pentakis(1-ethyl-1-phosphono-propyl)phenyl]propyl]phosphonic acid
Formula: C36H72O18P6
MolecularWeight: 978.788646
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

InChI=1S/C36H72O18P6/c1-13-31(14-2,55(37,38)39)25-26(32(15-3,16-4)56(40,41)42)28(34(19-7,20-8)58(46,47)48)30(36(23-11,24-12)60(52,53)54)29(35(21-9,22-10)59(49,50)51)27(25)33(17-5,18-6)57(43,44)45/h13-24H2,1-12H3,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)


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