tris(2,4-ditert-butylphenyl) phosphate

C42H63O4P — CID 14572930

IUPACtris(2,4-ditert-butylphenyl) phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
InChIKeyAZSKHRTUXHLAHS-UHFFFAOYSA-N
MW662.94 g/mol
LogP13.12
Rot. Bonds6

About tris(2,4-ditert-butylphenyl) phosphate

tris(2,4-ditert-butylphenyl) phosphate (PubChem CID 14572930) has the molecular formula C42H63O4P and a molecular weight of 662.94 g/mol. Its IUPAC name is tris(2,4-ditert-butylphenyl) phosphate.

Molecular Properties

Compound Nametris(2,4-ditert-butylphenyl) phosphate
PubChem CID14572930
Molecular FormulaC42H63O4P
Molecular Weight662.94 g/mol
Exact Mass662.45
IUPAC Nametris(2,4-ditert-butylphenyl) phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
InChIKeyAZSKHRTUXHLAHS-UHFFFAOYSA-N
XLogP13.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 513.12
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(2,4-ditert-butylphenyl) phosphate?
The IUPAC name of tris(2,4-ditert-butylphenyl) phosphate (CID 14572930) is tris(2,4-ditert-butylphenyl) phosphate.
What is the SMILES notation for tris(2,4-ditert-butylphenyl) phosphate?
The canonical SMILES for tris(2,4-ditert-butylphenyl) phosphate is CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of tris(2,4-ditert-butylphenyl) phosphate?
The InChIKey is AZSKHRTUXHLAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3.
What are the key properties of tris(2,4-ditert-butylphenyl) phosphate?
tris(2,4-ditert-butylphenyl) phosphate has a molecular weight of 662.94 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-ditert-butylphenyl) phosphate is sourced from PubChem (CID 14572930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).