bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane

C36H61O3P — CID 141397811

IUPACbis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane
SMILESCCCCCCCCOP(O)(O)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H61O3P/c1-14-15-16-17-18-19-24-39-40(37,38,31-22-20-27(33(2,3)4)25-29(31)35(8,9)10)32-23-21-28(34(5,6)7)26-30(32)36(11,12)13/h20-23,25-26,37-38H,14-19,24H2,1-13H3
InChIKeyIGBCKECIYPIYRU-UHFFFAOYSA-N
MW572.86 g/mol
LogP9.49
Rot. Bonds10

About bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane

bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane (PubChem CID 141397811) has the molecular formula C36H61O3P and a molecular weight of 572.86 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane
PubChem CID141397811
Molecular FormulaC36H61O3P
Molecular Weight572.86 g/mol
Exact Mass572.44
IUPAC Namebis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane
SMILESCCCCCCCCOP(O)(O)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H61O3P/c1-14-15-16-17-18-19-24-39-40(37,38,31-22-20-27(33(2,3)4)25-29(31)35(8,9)10)32-23-21-28(34(5,6)7)26-30(32)36(11,12)13/h20-23,25-26,37-38H,14-19,24H2,1-13H3
InChIKeyIGBCKECIYPIYRU-UHFFFAOYSA-N
XLogP9.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 59.49
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

bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane
CID 57116453
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
butoxy-bis(2-chlorophenyl)-dihydroxy-λ5-phosphane
CID 172688453
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane?
The IUPAC name of bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane (CID 141397811) is bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane.
What is the SMILES notation for bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane?
The canonical SMILES for bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane is CCCCCCCCOP(O)(O)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane?
The InChIKey is IGBCKECIYPIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61O3P/c1-14-15-16-17-18-19-24-39-40(37,38,31-22-20-27(33(2,3)4)25-29(31)35(8,9)10)32-23-21-28(34(5,6)7)26-30(32)36(11,12)13/h20-23,25-26,37-38H,14-19,24H2,1-13H3.
What are the key properties of bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane?
bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane has a molecular weight of 572.86 g/mol, XLogP of 9.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane is sourced from PubChem (CID 141397811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).