tris(3-cyclohexylphenyl) phosphate

C36H45O4P — CID 67160714

IUPACtris(3-cyclohexylphenyl) phosphate
SMILESO=P(Oc1cccc(C2CCCCC2)c1)(Oc1cccc(C2CCCCC2)c1)Oc1cccc(C2CCCCC2)c1
InChIInChI=1S/C36H45O4P/c37-41(38-34-22-10-19-31(25-34)28-13-4-1-5-14-28,39-35-23-11-20-32(26-35)29-15-6-2-7-16-29)40-36-24-12-21-33(27-36)30-17-8-3-9-18-30/h10-12,19-30H,1-9,13-18H2
InChIKeyMTAOEZDVGPEXPI-UHFFFAOYSA-N
MW572.73 g/mol
LogP11.47
Rot. Bonds9

About tris(3-cyclohexylphenyl) phosphate

tris(3-cyclohexylphenyl) phosphate (PubChem CID 67160714) has the molecular formula C36H45O4P and a molecular weight of 572.73 g/mol. Its IUPAC name is tris(3-cyclohexylphenyl) phosphate.

Molecular Properties

Compound Nametris(3-cyclohexylphenyl) phosphate
PubChem CID67160714
Molecular FormulaC36H45O4P
Molecular Weight572.73 g/mol
Exact Mass572.31
IUPAC Nametris(3-cyclohexylphenyl) phosphate
SMILESO=P(Oc1cccc(C2CCCCC2)c1)(Oc1cccc(C2CCCCC2)c1)Oc1cccc(C2CCCCC2)c1
InChIInChI=1S/C36H45O4P/c37-41(38-34-22-10-19-31(25-34)28-13-4-1-5-14-28,39-35-23-11-20-32(26-35)29-15-6-2-7-16-29)40-36-24-12-21-33(27-36)30-17-8-3-9-18-30/h10-12,19-30H,1-9,13-18H2
InChIKeyMTAOEZDVGPEXPI-UHFFFAOYSA-N
XLogP11.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 511.47
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(3-cyclohexylphenyl) phosphate?
The IUPAC name of tris(3-cyclohexylphenyl) phosphate (CID 67160714) is tris(3-cyclohexylphenyl) phosphate.
What is the SMILES notation for tris(3-cyclohexylphenyl) phosphate?
The canonical SMILES for tris(3-cyclohexylphenyl) phosphate is O=P(Oc1cccc(C2CCCCC2)c1)(Oc1cccc(C2CCCCC2)c1)Oc1cccc(C2CCCCC2)c1.
What is the InChIKey of tris(3-cyclohexylphenyl) phosphate?
The InChIKey is MTAOEZDVGPEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45O4P/c37-41(38-34-22-10-19-31(25-34)28-13-4-1-5-14-28,39-35-23-11-20-32(26-35)29-15-6-2-7-16-29)40-36-24-12-21-33(27-36)30-17-8-3-9-18-30/h10-12,19-30H,1-9,13-18H2.
What are the key properties of tris(3-cyclohexylphenyl) phosphate?
tris(3-cyclohexylphenyl) phosphate has a molecular weight of 572.73 g/mol, XLogP of 11.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-cyclohexylphenyl) phosphate is sourced from PubChem (CID 67160714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).