tris[4-(1-phenylethyl)phenyl] phosphate

C42H39O4P — CID 519343

IUPACtris[4-(1-phenylethyl)phenyl] phosphate
SMILESCC(c1ccccc1)c1ccc(OP(=O)(Oc2ccc(C(C)c3ccccc3)cc2)Oc2ccc(C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C42H39O4P/c1-31(34-13-7-4-8-14-34)37-19-25-40(26-20-37)44-47(43,45-41-27-21-38(22-28-41)32(2)35-15-9-5-10-16-35)46-42-29-23-39(24-30-42)33(3)36-17-11-6-12-18-36/h4-33H,1-3H3
InChIKeyLVNYEUXPFPQSNE-UHFFFAOYSA-N
MW638.74 g/mol
LogP11.79
Rot. Bonds12

About tris[4-(1-phenylethyl)phenyl] phosphate

tris[4-(1-phenylethyl)phenyl] phosphate (PubChem CID 519343) has the molecular formula C42H39O4P and a molecular weight of 638.74 g/mol. Its IUPAC name is tris[4-(1-phenylethyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[4-(1-phenylethyl)phenyl] phosphate
PubChem CID519343
Molecular FormulaC42H39O4P
Molecular Weight638.74 g/mol
Exact Mass638.26
IUPAC Nametris[4-(1-phenylethyl)phenyl] phosphate
SMILESCC(c1ccccc1)c1ccc(OP(=O)(Oc2ccc(C(C)c3ccccc3)cc2)Oc2ccc(C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C42H39O4P/c1-31(34-13-7-4-8-14-34)37-19-25-40(26-20-37)44-47(43,45-41-27-21-38(22-28-41)32(2)35-15-9-5-10-16-35)46-42-29-23-39(24-30-42)33(3)36-17-11-6-12-18-36/h4-33H,1-3H3
InChIKeyLVNYEUXPFPQSNE-UHFFFAOYSA-N
XLogP11.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropane;triphenyl phosphate
CID 91193965
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
triphenyl phosphate;hydrate
CID 66881958
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
tris(4-phenoxyphenyl) phosphate
CID 70576220
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
CID 91256523
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
benzhydryl diphenyl phosphate
CID 13353620
[4-(1-hydroxyprop-2-enyl)phenyl] diphenyl phosphate
CID 67678043

Frequently Asked Questions

What is the IUPAC name of tris[4-(1-phenylethyl)phenyl] phosphate?
The IUPAC name of tris[4-(1-phenylethyl)phenyl] phosphate (CID 519343) is tris[4-(1-phenylethyl)phenyl] phosphate.
What is the SMILES notation for tris[4-(1-phenylethyl)phenyl] phosphate?
The canonical SMILES for tris[4-(1-phenylethyl)phenyl] phosphate is CC(c1ccccc1)c1ccc(OP(=O)(Oc2ccc(C(C)c3ccccc3)cc2)Oc2ccc(C(C)c3ccccc3)cc2)cc1.
What is the InChIKey of tris[4-(1-phenylethyl)phenyl] phosphate?
The InChIKey is LVNYEUXPFPQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39O4P/c1-31(34-13-7-4-8-14-34)37-19-25-40(26-20-37)44-47(43,45-41-27-21-38(22-28-41)32(2)35-15-9-5-10-16-35)46-42-29-23-39(24-30-42)33(3)36-17-11-6-12-18-36/h4-33H,1-3H3.
What are the key properties of tris[4-(1-phenylethyl)phenyl] phosphate?
tris[4-(1-phenylethyl)phenyl] phosphate has a molecular weight of 638.74 g/mol, XLogP of 11.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(1-phenylethyl)phenyl] phosphate is sourced from PubChem (CID 519343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).