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

Systemtic Name: 5-[2,3,4,5,6-pentakis(5-phosphonononan-5-yl)phenyl]nonan-5-ylphosphonic acid Openeye Name: [1-butyl-1-[2,3,4,5,6-pentakis(1-butyl-1-phosphono-pentyl)phenyl]pentyl]phosphonic acid CAS Name: 5-[2,3,4,5,6-pentakis(5-phosphonononan-5-yl)phenyl]nonan-5-ylphosphonic acid IUPAC Name: 5-[2,3,4,5,6-pentakis(5-phosphonononan-5-yl)phenyl]nonan-5-ylphosphonic acid Traditional Name: [1-butyl-1-[2,3,4,5,6-pentakis(1-butyl-1-phosphono-pentyl)phenyl]pentyl]phosphonic acid Formula: C60H120O18P6 MolecularWeight: 1315.426566

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C60H120O18P6/c1-13-25-37-55(38-26-14-2,79(61,62)63)49-50(56(39-27-15-3,40-28-16-4)80(64,65)66)52(58(43-31-19-7,44-32-20-8)82(70,71)72)54(60(47-35-23-11,48-36-24-12)84(76,77)78)53(59(45-33-21-9,46-34-22-10)83(73,74)75)51(49)57(41-29-17-5,42-30-18-6)81(67,68)69/h13-48H2,1-12H3,(H2,61,62,63)(H2,64,65,66)(H2,67,68,69)(H2,70,71,72)(H2,73,74,75)(H2,76,77,78)