tris(1-phenylhexyl) phosphate

C36H51O4P — CID 69250581

IUPACtris(1-phenylhexyl) phosphate
SMILESCCCCCC(OP(=O)(OC(CCCCC)c1ccccc1)OC(CCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H51O4P/c1-4-7-13-28-34(31-22-16-10-17-23-31)38-41(37,39-35(29-14-8-5-2)32-24-18-11-19-25-32)40-36(30-15-9-6-3)33-26-20-12-21-27-33/h10-12,16-27,34-36H,4-9,13-15,28-30H2,1-3H3
InChIKeyXZFAPKGXEDNKCT-UHFFFAOYSA-N
MW578.77 g/mol
LogP12.11
Rot. Bonds21

About tris(1-phenylhexyl) phosphate

tris(1-phenylhexyl) phosphate (PubChem CID 69250581) has the molecular formula C36H51O4P and a molecular weight of 578.77 g/mol. Its IUPAC name is tris(1-phenylhexyl) phosphate.

Molecular Properties

Compound Nametris(1-phenylhexyl) phosphate
PubChem CID69250581
Molecular FormulaC36H51O4P
Molecular Weight578.77 g/mol
Exact Mass578.35
IUPAC Nametris(1-phenylhexyl) phosphate
SMILESCCCCCC(OP(=O)(OC(CCCCC)c1ccccc1)OC(CCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H51O4P/c1-4-7-13-28-34(31-22-16-10-17-23-31)38-41(37,39-35(29-14-8-5-2)32-24-18-11-19-25-32)40-36(30-15-9-6-3)33-26-20-12-21-27-33/h10-12,16-27,34-36H,4-9,13-15,28-30H2,1-3H3
InChIKeyXZFAPKGXEDNKCT-UHFFFAOYSA-N
XLogP12.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
1-phenylhexyl benzoate
CID 57263824
1-ethoxydecylbenzene
CID 71423896
1-phenylnonyl formate
CID 174585088
1-phenyldodecyl formate
CID 91598065
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylheptyl formate
CID 174746901
1-dodecoxyhexylbenzene
CID 174774790
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435
5-methylundecan-6-ylbenzene
CID 173025924

Frequently Asked Questions

What is the IUPAC name of tris(1-phenylhexyl) phosphate?
The IUPAC name of tris(1-phenylhexyl) phosphate (CID 69250581) is tris(1-phenylhexyl) phosphate.
What is the SMILES notation for tris(1-phenylhexyl) phosphate?
The canonical SMILES for tris(1-phenylhexyl) phosphate is CCCCCC(OP(=O)(OC(CCCCC)c1ccccc1)OC(CCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of tris(1-phenylhexyl) phosphate?
The InChIKey is XZFAPKGXEDNKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51O4P/c1-4-7-13-28-34(31-22-16-10-17-23-31)38-41(37,39-35(29-14-8-5-2)32-24-18-11-19-25-32)40-36(30-15-9-6-3)33-26-20-12-21-27-33/h10-12,16-27,34-36H,4-9,13-15,28-30H2,1-3H3.
What are the key properties of tris(1-phenylhexyl) phosphate?
tris(1-phenylhexyl) phosphate has a molecular weight of 578.77 g/mol, XLogP of 12.11, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-phenylhexyl) phosphate is sourced from PubChem (CID 69250581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).