tris(4-tert-butylphenyl) phosphate

C30H39O4P — CID 6530

IUPACtris(4-tert-butylphenyl) phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChIKeyLORSVOJSXMHDHF-UHFFFAOYSA-N
MW494.61 g/mol
LogP9.22
Rot. Bonds6

About tris(4-tert-butylphenyl) phosphate

tris(4-tert-butylphenyl) phosphate (PubChem CID 6530) has the molecular formula C30H39O4P and a molecular weight of 494.61 g/mol. Its IUPAC name is tris(4-tert-butylphenyl) phosphate.

Molecular Properties

Compound Nametris(4-tert-butylphenyl) phosphate
PubChem CID6530
Molecular FormulaC30H39O4P
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Nametris(4-tert-butylphenyl) phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChIKeyLORSVOJSXMHDHF-UHFFFAOYSA-N
XLogP9.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butylphenyl) phosphate?
The IUPAC name of tris(4-tert-butylphenyl) phosphate (CID 6530) is tris(4-tert-butylphenyl) phosphate.
What is the SMILES notation for tris(4-tert-butylphenyl) phosphate?
The canonical SMILES for tris(4-tert-butylphenyl) phosphate is CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of tris(4-tert-butylphenyl) phosphate?
The InChIKey is LORSVOJSXMHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3.
What are the key properties of tris(4-tert-butylphenyl) phosphate?
tris(4-tert-butylphenyl) phosphate has a molecular weight of 494.61 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butylphenyl) phosphate is sourced from PubChem (CID 6530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).