1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane

C56H117NP2S2 — CID 87562653

IUPAC1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane
SMILESCCCCCCCCCCCCCCP(=S)(CCCCCCCCCCCCCC)NP(=S)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C56H117NP2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58(60,54-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59(61,55-51-47-43-39-35-31-27-23-19-15-11-7-3)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-56H2,1-4H3,(H,57,60,61)
InChIKeyBYEQYHVJHTVSMB-UHFFFAOYSA-N
MW930.64 g/mol
LogP22.17
Rot. Bonds54

About 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane

1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane (PubChem CID 87562653) has the molecular formula C56H117NP2S2 and a molecular weight of 930.64 g/mol. Its IUPAC name is 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane.

Molecular Properties

Compound Name1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane
PubChem CID87562653
Molecular FormulaC56H117NP2S2
Molecular Weight930.64 g/mol
Exact Mass929.81
IUPAC Name1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane
SMILESCCCCCCCCCCCCCCP(=S)(CCCCCCCCCCCCCC)NP(=S)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C56H117NP2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58(60,54-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59(61,55-51-47-43-39-35-31-27-23-19-15-11-7-3)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-56H2,1-4H3,(H,57,60,61)
InChIKeyBYEQYHVJHTVSMB-UHFFFAOYSA-N
XLogP22.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds54
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.64
LogP ≤ 522.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane
CID 87562309
1-[(dipropylphosphinothioylamino)-propylphosphinothioyl]propane
CID 87562223
dichloro-hexyl-sulfanylidene-lambda5-phosphane
CID 12782644
potassium dioctyl-sulfanylidene-sulfido-λ5-phosphane
CID 87075978
bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173005691
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
dohexacontane
CID 522644
decane;heptane
CID 159049036
CID 161246447
CID 161246447

Frequently Asked Questions

What is the IUPAC name of 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane?
The IUPAC name of 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane (CID 87562653) is 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane.
What is the SMILES notation for 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane?
The canonical SMILES for 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane is CCCCCCCCCCCCCCP(=S)(CCCCCCCCCCCCCC)NP(=S)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane?
The InChIKey is BYEQYHVJHTVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H117NP2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58(60,54-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59(61,55-51-47-43-39-35-31-27-23-19-15-11-7-3)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-56H2,1-4H3,(H,57,60,61).
What are the key properties of 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane?
1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane has a molecular weight of 930.64 g/mol, XLogP of 22.17, 54 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane is sourced from PubChem (CID 87562653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).