[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite

C67H122O6P2 — CID 54144706

IUPAC[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCC(c1ccccc1OP(O)O)(c1ccccc1OP(O)O)C(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C67H122O6P2/c1-5-9-13-17-21-25-29-33-37-41-45-53-61-67(62-54-46-48-56-64(62)72-74(68)69,63-55-47-49-57-65(63)73-75(70)71)66(58-50-42-38-34-30-26-22-18-14-10-6-2,59-51-43-39-35-31-27-23-19-15-11-7-3)60-52-44-40-36-32-28-24-20-16-12-8-4/h46-49,54-57,68-71H,5-45,50-53,58-61H2,1-4H3
InChIKeyODNPKVCYBZHMSV-UHFFFAOYSA-N
MW1085.65 g/mol
LogP23.33
Rot. Bonds56

About [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite

[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite (PubChem CID 54144706) has the molecular formula C67H122O6P2 and a molecular weight of 1085.65 g/mol. Its IUPAC name is [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite
PubChem CID54144706
Molecular FormulaC67H122O6P2
Molecular Weight1085.65 g/mol
Exact Mass1084.87
IUPAC Name[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCC(c1ccccc1OP(O)O)(c1ccccc1OP(O)O)C(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C67H122O6P2/c1-5-9-13-17-21-25-29-33-37-41-45-53-61-67(62-54-46-48-56-64(62)72-74(68)69,63-55-47-49-57-65(63)73-75(70)71)66(58-50-42-38-34-30-26-22-18-14-10-6-2,59-51-43-39-35-31-27-23-19-15-11-7-3)60-52-44-40-36-32-28-24-20-16-12-8-4/h46-49,54-57,68-71H,5-45,50-53,58-61H2,1-4H3
InChIKeyODNPKVCYBZHMSV-UHFFFAOYSA-N
XLogP23.33
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.65
LogP ≤ 523.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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dihydroxyphosphanyl (2-nonylphenyl) hydrogen phosphite
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(2-tert-butylphenyl) bis(2-nonylphenyl) phosphite
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butyl bis(2-tert-butylphenyl) phosphite
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Frequently Asked Questions

What is the IUPAC name of [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite?
The IUPAC name of [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite (CID 54144706) is [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite?
The canonical SMILES for [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite is CCCCCCCCCCCCCCC(c1ccccc1OP(O)O)(c1ccccc1OP(O)O)C(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite?
The InChIKey is ODNPKVCYBZHMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H122O6P2/c1-5-9-13-17-21-25-29-33-37-41-45-53-61-67(62-54-46-48-56-64(62)72-74(68)69,63-55-47-49-57-65(63)73-75(70)71)66(58-50-42-38-34-30-26-22-18-14-10-6-2,59-51-43-39-35-31-27-23-19-15-11-7-3)60-52-44-40-36-32-28-24-20-16-12-8-4/h46-49,54-57,68-71H,5-45,50-53,58-61H2,1-4H3.
What are the key properties of [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite?
[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite has a molecular weight of 1085.65 g/mol, XLogP of 23.33, 56 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 54144706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).