[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane

C54H89O3P — CID 68692606

IUPAC[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
SMILESCCCCCCCCCc1ccc(P(O)(O)(Oc2ccc(CCCCCCCCC)cc2CCCCCCCCC)c2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H89O3P/c1-5-9-13-17-21-25-29-33-48-37-42-52(43-38-48)58(55,56,53-44-39-49(40-45-53)34-30-26-22-18-14-10-6-2)57-54-46-41-50(35-31-27-23-19-15-11-7-3)47-51(54)36-32-28-24-20-16-12-8-4/h37-47,55-56H,5-36H2,1-4H3
InChIKeyYJCJWMCOGJANAK-UHFFFAOYSA-N
MW817.28 g/mol
LogP16.17
Rot. Bonds36

About [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane

[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane (PubChem CID 68692606) has the molecular formula C54H89O3P and a molecular weight of 817.28 g/mol. Its IUPAC name is [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane.

Molecular Properties

Compound Name[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
PubChem CID68692606
Molecular FormulaC54H89O3P
Molecular Weight817.28 g/mol
Exact Mass816.65
IUPAC Name[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
SMILESCCCCCCCCCc1ccc(P(O)(O)(Oc2ccc(CCCCCCCCC)cc2CCCCCCCCC)c2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H89O3P/c1-5-9-13-17-21-25-29-33-48-37-42-52(43-38-48)58(55,56,53-44-39-49(40-45-53)34-30-26-22-18-14-10-6-2)57-54-46-41-50(35-31-27-23-19-15-11-7-3)47-51(54)36-32-28-24-20-16-12-8-4/h37-47,55-56H,5-36H2,1-4H3
InChIKeyYJCJWMCOGJANAK-UHFFFAOYSA-N
XLogP16.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.28
LogP ≤ 516.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2,4-didecylphenoxy)boronic acid
CID 157267410
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
bis(4-hexylphenyl)-trihydroxy-λ5-phosphane
CID 57133783
bis[2,4-di(nonyl)phenyl]-trihydroxy-λ5-phosphane
CID 57324563
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-nonyl-2-pentylphenol
CID 86162849
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
tris(2,4-dibutylphenyl) phosphite
CID 10974297
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897

Frequently Asked Questions

What is the IUPAC name of [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane?
The IUPAC name of [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane (CID 68692606) is [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane.
What is the SMILES notation for [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane?
The canonical SMILES for [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane is CCCCCCCCCc1ccc(P(O)(O)(Oc2ccc(CCCCCCCCC)cc2CCCCCCCCC)c2ccc(CCCCCCCCC)cc2)cc1.
What is the InChIKey of [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane?
The InChIKey is YJCJWMCOGJANAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H89O3P/c1-5-9-13-17-21-25-29-33-48-37-42-52(43-38-48)58(55,56,53-44-39-49(40-45-53)34-30-26-22-18-14-10-6-2)57-54-46-41-50(35-31-27-23-19-15-11-7-3)47-51(54)36-32-28-24-20-16-12-8-4/h37-47,55-56H,5-36H2,1-4H3.
What are the key properties of [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane?
[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane has a molecular weight of 817.28 g/mol, XLogP of 16.17, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane is sourced from PubChem (CID 68692606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).