tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate

C66H63O10P — CID 141451812

IUPACtris[2,4-bis(1-phenoxyethyl)phenyl] phosphate
SMILESCC(Oc1ccccc1)c1ccc(OP(=O)(Oc2ccc(C(C)Oc3ccccc3)cc2C(C)Oc2ccccc2)Oc2ccc(C(C)Oc3ccccc3)cc2C(C)Oc2ccccc2)c(C(C)Oc2ccccc2)c1
InChIInChI=1S/C66H63O10P/c1-46(68-55-25-13-7-14-26-55)52-37-40-64(61(43-52)49(4)71-58-31-19-10-20-32-58)74-77(67,75-65-41-38-53(47(2)69-56-27-15-8-16-28-56)44-62(65)50(5)72-59-33-21-11-22-34-59)76-66-42-39-54(48(3)70-57-29-17-9-18-30-57)45-63(66)51(6)73-60-35-23-12-24-36-60/h7-51H,1-6H3
InChIKeyOQFJKBQZMXXSTH-UHFFFAOYSA-N
MW1047.19 g/mol
LogP18.17
Rot. Bonds24

About tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate

tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate (PubChem CID 141451812) has the molecular formula C66H63O10P and a molecular weight of 1047.19 g/mol. Its IUPAC name is tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[2,4-bis(1-phenoxyethyl)phenyl] phosphate
PubChem CID141451812
Molecular FormulaC66H63O10P
Molecular Weight1047.19 g/mol
Exact Mass1046.42
IUPAC Nametris[2,4-bis(1-phenoxyethyl)phenyl] phosphate
SMILESCC(Oc1ccccc1)c1ccc(OP(=O)(Oc2ccc(C(C)Oc3ccccc3)cc2C(C)Oc2ccccc2)Oc2ccc(C(C)Oc3ccccc3)cc2C(C)Oc2ccccc2)c(C(C)Oc2ccccc2)c1
InChIInChI=1S/C66H63O10P/c1-46(68-55-25-13-7-14-26-55)52-37-40-64(61(43-52)49(4)71-58-31-19-10-20-32-58)74-77(67,75-65-41-38-53(47(2)69-56-27-15-8-16-28-56)44-62(65)50(5)72-59-33-21-11-22-34-59)76-66-42-39-54(48(3)70-57-29-17-9-18-30-57)45-63(66)51(6)73-60-35-23-12-24-36-60/h7-51H,1-6H3
InChIKeyOQFJKBQZMXXSTH-UHFFFAOYSA-N
XLogP18.17
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.19
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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triphenyl phosphate;hydrate
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Frequently Asked Questions

What is the IUPAC name of tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate?
The IUPAC name of tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate (CID 141451812) is tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate.
What is the SMILES notation for tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate?
The canonical SMILES for tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate is CC(Oc1ccccc1)c1ccc(OP(=O)(Oc2ccc(C(C)Oc3ccccc3)cc2C(C)Oc2ccccc2)Oc2ccc(C(C)Oc3ccccc3)cc2C(C)Oc2ccccc2)c(C(C)Oc2ccccc2)c1.
What is the InChIKey of tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate?
The InChIKey is OQFJKBQZMXXSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63O10P/c1-46(68-55-25-13-7-14-26-55)52-37-40-64(61(43-52)49(4)71-58-31-19-10-20-32-58)74-77(67,75-65-41-38-53(47(2)69-56-27-15-8-16-28-56)44-62(65)50(5)72-59-33-21-11-22-34-59)76-66-42-39-54(48(3)70-57-29-17-9-18-30-57)45-63(66)51(6)73-60-35-23-12-24-36-60/h7-51H,1-6H3.
What are the key properties of tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate?
tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate has a molecular weight of 1047.19 g/mol, XLogP of 18.17, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate is sourced from PubChem (CID 141451812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).