tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate

C66H87O4P — CID 87292388

IUPACtris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate
SMILESCC(C)(C)c1ccccc1C(C)(OP(=O)(OC(C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C)OC(C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C
InChIInChI=1S/C66H87O4P/c1-58(2,3)46-34-22-28-40-52(46)64(19,53-41-29-23-35-47(53)59(4,5)6)68-71(67,69-65(20,54-42-30-24-36-48(54)60(7,8)9)55-43-31-25-37-49(55)61(10,11)12)70-66(21,56-44-32-26-38-50(56)62(13,14)15)57-45-33-27-39-51(57)63(16,17)18/h22-45H,1-21H3
InChIKeyNNWJATPNILKEQQ-UHFFFAOYSA-N
MW975.39 g/mol
LogP18.82
Rot. Bonds12

About tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate

tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate (PubChem CID 87292388) has the molecular formula C66H87O4P and a molecular weight of 975.39 g/mol. Its IUPAC name is tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate.

Molecular Properties

Compound Nametris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate
PubChem CID87292388
Molecular FormulaC66H87O4P
Molecular Weight975.39 g/mol
Exact Mass974.63
IUPAC Nametris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate
SMILESCC(C)(C)c1ccccc1C(C)(OP(=O)(OC(C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C)OC(C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C
InChIInChI=1S/C66H87O4P/c1-58(2,3)46-34-22-28-40-52(46)64(19,53-41-29-23-35-47(53)59(4,5)6)68-71(67,69-65(20,54-42-30-24-36-48(54)60(7,8)9)55-43-31-25-37-49(55)61(10,11)12)70-66(21,56-44-32-26-38-50(56)62(13,14)15)57-45-33-27-39-51(57)63(16,17)18/h22-45H,1-21H3
InChIKeyNNWJATPNILKEQQ-UHFFFAOYSA-N
XLogP18.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.39
LogP ≤ 518.82
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[1,1-bis(2-tert-butylphenyl)ethyl] phosphate?
The IUPAC name of tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate (CID 87292388) is tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate.
What is the SMILES notation for tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate?
The canonical SMILES for tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate is CC(C)(C)c1ccccc1C(C)(OP(=O)(OC(C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C)OC(C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.
What is the InChIKey of tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate?
The InChIKey is NNWJATPNILKEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H87O4P/c1-58(2,3)46-34-22-28-40-52(46)64(19,53-41-29-23-35-47(53)59(4,5)6)68-71(67,69-65(20,54-42-30-24-36-48(54)60(7,8)9)55-43-31-25-37-49(55)61(10,11)12)70-66(21,56-44-32-26-38-50(56)62(13,14)15)57-45-33-27-39-51(57)63(16,17)18/h22-45H,1-21H3.
What are the key properties of tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate?
tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate has a molecular weight of 975.39 g/mol, XLogP of 18.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate is sourced from PubChem (CID 87292388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).