bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane

C28H45O3P — CID 57116453

IUPACbis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane
SMILESCC(C)(C)c1ccc(P(O)(O)(O)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H45O3P/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)32(29,30,31)24-16-14-20(26(4,5)6)18-22(24)28(10,11)12/h13-18,29-31H,1-12H3
InChIKeyDZLZPPSKNVBQMP-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.10
Rot. Bonds2

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

bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane (PubChem CID 57116453) has the molecular formula C28H45O3P and a molecular weight of 460.64 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane
PubChem CID57116453
Molecular FormulaC28H45O3P
Molecular Weight460.64 g/mol
Exact Mass460.31
IUPAC Namebis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane
SMILESCC(C)(C)c1ccc(P(O)(O)(O)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H45O3P/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)32(29,30,31)24-16-14-20(26(4,5)6)18-22(24)28(10,11)12/h13-18,29-31H,1-12H3
InChIKeyDZLZPPSKNVBQMP-UHFFFAOYSA-N
XLogP6.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane?
The IUPAC name of bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane (CID 57116453) is bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane.
What is the SMILES notation for bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane?
The canonical SMILES for bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane is CC(C)(C)c1ccc(P(O)(O)(O)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane?
The InChIKey is DZLZPPSKNVBQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45O3P/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)32(29,30,31)24-16-14-20(26(4,5)6)18-22(24)28(10,11)12/h13-18,29-31H,1-12H3.
What are the key properties of bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane?
bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane has a molecular weight of 460.64 g/mol, XLogP of 6.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenyl)-trihydroxy-λ5-phosphane is sourced from PubChem (CID 57116453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).