1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane

C80H165NP2S2 — CID 87562309

IUPAC1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane
SMILESCCCCCCCCCCCCCCCCCCCCP(=S)(CCCCCCCCCCCCCCCCCCCC)NP(=S)(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H165NP2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-82(84,78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-83(85,79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-80H2,1-4H3,(H,81,84,85)
InChIKeyUHGJPTVLLAXUTG-UHFFFAOYSA-N
MW1267.29 g/mol
LogP31.53
Rot. Bonds78

About 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane

1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane (PubChem CID 87562309) has the molecular formula C80H165NP2S2 and a molecular weight of 1267.29 g/mol. Its IUPAC name is 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane.

Molecular Properties

Compound Name1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane
PubChem CID87562309
Molecular FormulaC80H165NP2S2
Molecular Weight1267.29 g/mol
Exact Mass1266.19
IUPAC Name1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane
SMILESCCCCCCCCCCCCCCCCCCCCP(=S)(CCCCCCCCCCCCCCCCCCCC)NP(=S)(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H165NP2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-82(84,78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-83(85,79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-80H2,1-4H3,(H,81,84,85)
InChIKeyUHGJPTVLLAXUTG-UHFFFAOYSA-N
XLogP31.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds78
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.29
LogP ≤ 531.53
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'}

Analyze 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[di(tetradecyl)phosphinothioylamino]-tetradecylphosphinothioyl]tetradecane
CID 87562653
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
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane?
The IUPAC name of 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane (CID 87562309) is 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane.
What is the SMILES notation for 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane?
The canonical SMILES for 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane is CCCCCCCCCCCCCCCCCCCCP(=S)(CCCCCCCCCCCCCCCCCCCC)NP(=S)(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane?
The InChIKey is UHGJPTVLLAXUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H165NP2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-82(84,78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-83(85,79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-80H2,1-4H3,(H,81,84,85).
What are the key properties of 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane?
1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane has a molecular weight of 1267.29 g/mol, XLogP of 31.53, 78 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[di(icosyl)phosphinothioylamino]-icosylphosphinothioyl]icosane is sourced from PubChem (CID 87562309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).