aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)

C81H144AlO15P3 — CID 101266598

IUPACaluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.[Al+3]
InChIInChI=1S/3C27H49O5P.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-31-33(28,29)32-25-20-19-23-30-26-27-21-16-15-17-22-27;/h3*15-17,21-22H,2-14,18-20,23-26H2,1H3,(H,28,29);/q;;;+3/p-3
InChIKeyVSGNSZCAGRFKCI-UHFFFAOYSA-K
MW1477.93 g/mol
LogP23.52
Rot. Bonds72

About aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)

aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate) (PubChem CID 101266598) has the molecular formula C81H144AlO15P3 and a molecular weight of 1477.93 g/mol. Its IUPAC name is aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate).

Molecular Properties

Compound Namealuminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
PubChem CID101266598
Molecular FormulaC81H144AlO15P3
Molecular Weight1477.93 g/mol
Exact Mass1476.95
IUPAC Namealuminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.[Al+3]
InChIInChI=1S/3C27H49O5P.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-31-33(28,29)32-25-20-19-23-30-26-27-21-16-15-17-22-27;/h3*15-17,21-22H,2-14,18-20,23-26H2,1H3,(H,28,29);/q;;;+3/p-3
InChIKeyVSGNSZCAGRFKCI-UHFFFAOYSA-K
XLogP23.52
TPSA203.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds72
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.93
LogP ≤ 523.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)?
The IUPAC name of aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate) (CID 101266598) is aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate).
What is the SMILES notation for aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)?
The canonical SMILES for aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate) is CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCOCc1ccccc1.[Al+3].
What is the InChIKey of aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)?
The InChIKey is VSGNSZCAGRFKCI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C27H49O5P.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-31-33(28,29)32-25-20-19-23-30-26-27-21-16-15-17-22-27;/h3*15-17,21-22H,2-14,18-20,23-26H2,1H3,(H,28,29);/q;;;+3/p-3.
What are the key properties of aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)?
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate) has a molecular weight of 1477.93 g/mol, XLogP of 23.52, 72 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate) is sourced from PubChem (CID 101266598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).