2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane

C59H75O3P3S3 — CID 132562007

IUPAC2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
SMILESCC(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)COCCP(=S)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C59H75O3P3S3/c1-59(50-60-38-47-63(66,41-32-53-20-8-2-9-21-53)42-33-54-22-10-3-11-23-54,51-61-39-48-64(67,43-34-55-24-12-4-13-25-55)44-35-56-26-14-5-15-27-56)52-62-40-49-65(68,45-36-57-28-16-6-17-29-57)46-37-58-30-18-7-19-31-58/h2-31H,32-52H2,1H3
InChIKeyHUHIQQCOXGAYDW-UHFFFAOYSA-N
MW1021.37 g/mol
LogP13.94
Rot. Bonds33

About 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane

2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane (PubChem CID 132562007) has the molecular formula C59H75O3P3S3 and a molecular weight of 1021.37 g/mol. Its IUPAC name is 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
PubChem CID132562007
Molecular FormulaC59H75O3P3S3
Molecular Weight1021.37 g/mol
Exact Mass1020.41
IUPAC Name2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
SMILESCC(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)COCCP(=S)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C59H75O3P3S3/c1-59(50-60-38-47-63(66,41-32-53-20-8-2-9-21-53)42-33-54-22-10-3-11-23-54,51-61-39-48-64(67,43-34-55-24-12-4-13-25-55)44-35-56-26-14-5-15-27-56)52-62-40-49-65(68,45-36-57-28-16-6-17-29-57)46-37-58-30-18-7-19-31-58/h2-31H,32-52H2,1H3
InChIKeyHUHIQQCOXGAYDW-UHFFFAOYSA-N
XLogP13.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.37
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
CID 132562008
tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
CID 122379311
[5-(3,3-dimethyl-5-phenylpentoxy)-3,3-dimethylpentyl]benzene
CID 174996327
tert-butyl-(2-methoxyethyl)-methylidene-(2-phenylethyl)-λ5-phosphane
CID 142271188
dimethyl-(2-phenylethoxy)-sulfanylidene-λ5-phosphane
CID 58637364
[3-methoxy-2-(methoxymethyl)-2-methylpropoxy]methylbenzene
CID 166487361
2-amino-2-methyl-3-(2-phenylethoxy)propanoic acid
CID 114987450
bis(2-phenylethyl)phosphinothioylselanyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
CID 102190116
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-methyl-1-(2-phenylmethoxyethoxy)propan-2-amine
CID 130536986
2-(3-fluoropropoxy)ethylbenzene
CID 177433926

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane (CID 132562007) is 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane is CC(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)COCCP(=S)(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
The InChIKey is HUHIQQCOXGAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75O3P3S3/c1-59(50-60-38-47-63(66,41-32-53-20-8-2-9-21-53)42-33-54-22-10-3-11-23-54,51-61-39-48-64(67,43-34-55-24-12-4-13-25-55)44-35-56-26-14-5-15-27-56)52-62-40-49-65(68,45-36-57-28-16-6-17-29-57)46-37-58-30-18-7-19-31-58/h2-31H,32-52H2,1H3.
What are the key properties of 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane has a molecular weight of 1021.37 g/mol, XLogP of 13.94, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxy]-2-[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]-2-methylpropoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 132562007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).