tris[dimethyl(tridecan-7-yl)silyl] phosphate

C45H99O4PSi3 — CID 156853005

IUPACtris[dimethyl(tridecan-7-yl)silyl] phosphate
SMILESCCCCCCC(CCCCCC)[Si](C)(C)OP(=O)(O[Si](C)(C)C(CCCCCC)CCCCCC)O[Si](C)(C)C(CCCCCC)CCCCCC
InChIInChI=1S/C45H99O4PSi3/c1-13-19-25-31-37-43(38-32-26-20-14-2)51(7,8)47-50(46,48-52(9,10)44(39-33-27-21-15-3)40-34-28-22-16-4)49-53(11,12)45(41-35-29-23-17-5)42-36-30-24-18-6/h43-45H,13-42H2,1-12H3
InChIKeySFDPOFZWKGPSOY-UHFFFAOYSA-N
MW819.51 g/mol
LogP18.69
Rot. Bonds39

About tris[dimethyl(tridecan-7-yl)silyl] phosphate

tris[dimethyl(tridecan-7-yl)silyl] phosphate (PubChem CID 156853005) has the molecular formula C45H99O4PSi3 and a molecular weight of 819.51 g/mol. Its IUPAC name is tris[dimethyl(tridecan-7-yl)silyl] phosphate.

Molecular Properties

Compound Nametris[dimethyl(tridecan-7-yl)silyl] phosphate
PubChem CID156853005
Molecular FormulaC45H99O4PSi3
Molecular Weight819.51 g/mol
Exact Mass818.66
IUPAC Nametris[dimethyl(tridecan-7-yl)silyl] phosphate
SMILESCCCCCCC(CCCCCC)[Si](C)(C)OP(=O)(O[Si](C)(C)C(CCCCCC)CCCCCC)O[Si](C)(C)C(CCCCCC)CCCCCC
InChIInChI=1S/C45H99O4PSi3/c1-13-19-25-31-37-43(38-32-26-20-14-2)51(7,8)47-50(46,48-52(9,10)44(39-33-27-21-15-3)40-34-28-22-16-4)49-53(11,12)45(41-35-29-23-17-5)42-36-30-24-18-6/h43-45H,13-42H2,1-12H3
InChIKeySFDPOFZWKGPSOY-UHFFFAOYSA-N
XLogP18.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.51
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triheptatriacontan-19-yl phosphate
CID 87670645
docosan-11-yl-dimethyl-(23-trimethylsilyl-1-undecylhexatriacontyl)silane
CID 164810272
3-bromo-2-methyldodecane
CID 63470480
3-bromo-2-methyldecane
CID 63470479
dichloromethyl-dimethyl-tridecan-6-yloxysilane
CID 554263
dimethyl-pentadecan-4-yloxy-propan-2-ylsilane
CID 554330
heptadecan-9-yl-[heptadecan-9-yl-di(nonyl)silyl]oxy-di(nonyl)silane
CID 139902770
trioctan-3-yl phosphate
CID 22497520
dimethylsilyloxy-(1-ethylsulfinylundecan-2-yl)-dimethylsilane
CID 155643962
ethyl bis(2-heptylundecyl) phosphate
CID 10963237
2-methyldecyl formate
CID 174806813
dotriacontan-16-yl dihydrogen phosphate
CID 87532136

Frequently Asked Questions

What is the IUPAC name of tris[dimethyl(tridecan-7-yl)silyl] phosphate?
The IUPAC name of tris[dimethyl(tridecan-7-yl)silyl] phosphate (CID 156853005) is tris[dimethyl(tridecan-7-yl)silyl] phosphate.
What is the SMILES notation for tris[dimethyl(tridecan-7-yl)silyl] phosphate?
The canonical SMILES for tris[dimethyl(tridecan-7-yl)silyl] phosphate is CCCCCCC(CCCCCC)[Si](C)(C)OP(=O)(O[Si](C)(C)C(CCCCCC)CCCCCC)O[Si](C)(C)C(CCCCCC)CCCCCC.
What is the InChIKey of tris[dimethyl(tridecan-7-yl)silyl] phosphate?
The InChIKey is SFDPOFZWKGPSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H99O4PSi3/c1-13-19-25-31-37-43(38-32-26-20-14-2)51(7,8)47-50(46,48-52(9,10)44(39-33-27-21-15-3)40-34-28-22-16-4)49-53(11,12)45(41-35-29-23-17-5)42-36-30-24-18-6/h43-45H,13-42H2,1-12H3.
What are the key properties of tris[dimethyl(tridecan-7-yl)silyl] phosphate?
tris[dimethyl(tridecan-7-yl)silyl] phosphate has a molecular weight of 819.51 g/mol, XLogP of 18.69, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[dimethyl(tridecan-7-yl)silyl] phosphate is sourced from PubChem (CID 156853005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).