(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid

C56H107O3P — CID 87649231

IUPAC(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(P(=O)(O)O)c(CCCCCCCCCC)c1CCCCCCCCCC
InChIInChI=1S/C56H107O3P/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(60(57,58)59)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3,(H2,57,58,59)
InChIKeyBQCCAADOWKTISQ-UHFFFAOYSA-N
MW859.44 g/mol
LogP18.91
Rot. Bonds46

About (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid

(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid (PubChem CID 87649231) has the molecular formula C56H107O3P and a molecular weight of 859.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
PubChem CID87649231
Molecular FormulaC56H107O3P
Molecular Weight859.44 g/mol
Exact Mass858.80
IUPAC Name(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(P(=O)(O)O)c(CCCCCCCCCC)c1CCCCCCCCCC
InChIInChI=1S/C56H107O3P/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(60(57,58)59)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3,(H2,57,58,59)
InChIKeyBQCCAADOWKTISQ-UHFFFAOYSA-N
XLogP18.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.44
LogP ≤ 518.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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(2-heptadecylphenyl)phosphonic acid
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cyclohexane;phosphoric acid;bis(tetradecane)
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tris(4-nonylphenol);phosphoric acid
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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid?
The IUPAC name of (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid (CID 87649231) is (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid.
What is the SMILES notation for (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid?
The canonical SMILES for (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid is CCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(P(=O)(O)O)c(CCCCCCCCCC)c1CCCCCCCCCC.
What is the InChIKey of (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid?
The InChIKey is BQCCAADOWKTISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H107O3P/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(60(57,58)59)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3,(H2,57,58,59).
What are the key properties of (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid?
(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid has a molecular weight of 859.44 g/mol, XLogP of 18.91, 46 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentakis-decylphenyl)phosphonic acid is sourced from PubChem (CID 87649231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).