tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite

C102H183O9P — CID 87744886

IUPACtris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite
SMILESCCCCCCCCCCCCOC(C)c1cccc(OP(Oc2cccc(C(C)OCCCCCCCCCCCC)c2C(C)OCCCCCCCCCCCC)Oc2cccc(C(C)OCCCCCCCCCCCC)c2C(C)OCCCCCCCCCCCC)c1C(C)OCCCCCCCCCCCC
InChIInChI=1S/C102H183O9P/c1-13-19-25-31-37-43-49-55-61-67-82-103-88(7)94-76-73-79-97(100(94)91(10)106-85-70-64-58-52-46-40-34-28-22-16-4)109-112(110-98-80-74-77-95(89(8)104-83-68-62-56-50-44-38-32-26-20-14-2)101(98)92(11)107-86-71-65-59-53-47-41-35-29-23-17-5)111-99-81-75-78-96(90(9)105-84-69-63-57-51-45-39-33-27-21-15-3)102(99)93(12)108-87-72-66-60-54-48-42-36-30-24-18-6/h73-81,88-93H,13-72,82-87H2,1-12H3
InChIKeyHDNAUFVCDUEHEZ-UHFFFAOYSA-N
MW1584.55 g/mol
LogP35.44
Rot. Bonds84

About tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite

tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite (PubChem CID 87744886) has the molecular formula C102H183O9P and a molecular weight of 1584.55 g/mol. Its IUPAC name is tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite.

Molecular Properties

Compound Nametris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite
PubChem CID87744886
Molecular FormulaC102H183O9P
Molecular Weight1584.55 g/mol
Exact Mass1583.36
IUPAC Nametris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite
SMILESCCCCCCCCCCCCOC(C)c1cccc(OP(Oc2cccc(C(C)OCCCCCCCCCCCC)c2C(C)OCCCCCCCCCCCC)Oc2cccc(C(C)OCCCCCCCCCCCC)c2C(C)OCCCCCCCCCCCC)c1C(C)OCCCCCCCCCCCC
InChIInChI=1S/C102H183O9P/c1-13-19-25-31-37-43-49-55-61-67-82-103-88(7)94-76-73-79-97(100(94)91(10)106-85-70-64-58-52-46-40-34-28-22-16-4)109-112(110-98-80-74-77-95(89(8)104-83-68-62-56-50-44-38-32-26-20-14-2)101(98)92(11)107-86-71-65-59-53-47-41-35-29-23-17-5)111-99-81-75-78-96(90(9)105-84-69-63-57-51-45-39-33-27-21-15-3)102(99)93(12)108-87-72-66-60-54-48-42-36-30-24-18-6/h73-81,88-93H,13-72,82-87H2,1-12H3
InChIKeyHDNAUFVCDUEHEZ-UHFFFAOYSA-N
XLogP35.44
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds84
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001584.55
LogP ≤ 535.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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1-(1-hexoxyethyl)-4-phenylbenzene
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1-(1-octoxyethyl)-4-phenylbenzene
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1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate
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2,3-bis(dihexoxymethyl)phenol
CID 151229465
1-pentoxyethylbenzene;hydrate
CID 174634303
(1S)-1-(2-octoxyphenyl)ethanol
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(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557
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CID 78944069

Frequently Asked Questions

What is the IUPAC name of tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite?
The IUPAC name of tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite (CID 87744886) is tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite.
What is the SMILES notation for tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite?
The canonical SMILES for tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite is CCCCCCCCCCCCOC(C)c1cccc(OP(Oc2cccc(C(C)OCCCCCCCCCCCC)c2C(C)OCCCCCCCCCCCC)Oc2cccc(C(C)OCCCCCCCCCCCC)c2C(C)OCCCCCCCCCCCC)c1C(C)OCCCCCCCCCCCC.
What is the InChIKey of tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite?
The InChIKey is HDNAUFVCDUEHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H183O9P/c1-13-19-25-31-37-43-49-55-61-67-82-103-88(7)94-76-73-79-97(100(94)91(10)106-85-70-64-58-52-46-40-34-28-22-16-4)109-112(110-98-80-74-77-95(89(8)104-83-68-62-56-50-44-38-32-26-20-14-2)101(98)92(11)107-86-71-65-59-53-47-41-35-29-23-17-5)111-99-81-75-78-96(90(9)105-84-69-63-57-51-45-39-33-27-21-15-3)102(99)93(12)108-87-72-66-60-54-48-42-36-30-24-18-6/h73-81,88-93H,13-72,82-87H2,1-12H3.
What are the key properties of tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite?
tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite has a molecular weight of 1584.55 g/mol, XLogP of 35.44, 84 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite is sourced from PubChem (CID 87744886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).