2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane

C60H77O3P3S3 — CID 132562008

IUPAC2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
SMILESCCC(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)COCCP(=S)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C60H77O3P3S3/c1-2-60(51-61-39-48-64(67,42-33-54-21-9-3-10-22-54)43-34-55-23-11-4-12-24-55,52-62-40-49-65(68,44-35-56-25-13-5-14-26-56)45-36-57-27-15-6-16-28-57)53-63-41-50-66(69,46-37-58-29-17-7-18-30-58)47-38-59-31-19-8-20-32-59/h3-32H,2,33-53H2,1H3
InChIKeyBHKOHHKROVBPKS-UHFFFAOYSA-N
MW1035.40 g/mol
LogP14.33
Rot. Bonds34

About 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane

2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane (PubChem CID 132562008) has the molecular formula C60H77O3P3S3 and a molecular weight of 1035.40 g/mol. Its IUPAC name is 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
PubChem CID132562008
Molecular FormulaC60H77O3P3S3
Molecular Weight1035.40 g/mol
Exact Mass1034.42
IUPAC Name2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
SMILESCCC(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)COCCP(=S)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C60H77O3P3S3/c1-2-60(51-61-39-48-64(67,42-33-54-21-9-3-10-22-54)43-34-55-23-11-4-12-24-55,52-62-40-49-65(68,44-35-56-25-13-5-14-26-56)45-36-57-27-15-6-16-28-57)53-63-41-50-66(69,46-37-58-29-17-7-18-30-58)47-38-59-31-19-8-20-32-59/h3-32H,2,33-53H2,1H3
InChIKeyBHKOHHKROVBPKS-UHFFFAOYSA-N
XLogP14.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.40
LogP ≤ 514.33
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-[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
tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
CID 122379311
[5-(3,3-dimethyl-5-phenylpentoxy)-3,3-dimethylpentyl]benzene
CID 174996327
dimethyl-(2-phenylethoxy)-sulfanylidene-λ5-phosphane
CID 58637364
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
CID 175512316
tert-butyl-(2-methoxyethyl)-methylidene-(2-phenylethyl)-λ5-phosphane
CID 142271188
bis(2-phenylethyl)phosphinothioylselanyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
CID 102190116
2-pentoxyethylbenzene
CID 3022447
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
4-octadecoxybutylbenzene
CID 70977182
2-diethoxyphosphorylethylbenzene
CID 3448525
10-butoxydecylbenzene
CID 151496754

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane (CID 132562008) is 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane is CCC(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)(COCCP(=S)(CCc1ccccc1)CCc1ccccc1)COCCP(=S)(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
The InChIKey is BHKOHHKROVBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77O3P3S3/c1-2-60(51-61-39-48-64(67,42-33-54-21-9-3-10-22-54)43-34-55-23-11-4-12-24-55,52-62-40-49-65(68,44-35-56-25-13-5-14-26-56)45-36-57-27-15-6-16-28-57)53-63-41-50-66(69,46-37-58-29-17-7-18-30-58)47-38-59-31-19-8-20-32-59/h3-32H,2,33-53H2,1H3.
What are the key properties of 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane?
2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane has a molecular weight of 1035.40 g/mol, XLogP of 14.33, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[2-[bis(2-phenylethyl)phosphinothioyl]ethoxymethyl]butoxy]ethyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 132562008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).