18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane

C42H56P2S4 — CID 21391631

IUPAC18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane
SMILESS=P(SCCCCCCCCCCCCCCCCCCSP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56P2S4/c45-43(39-29-19-15-20-30-39,40-31-21-16-22-32-40)47-37-27-13-11-9-7-5-3-1-2-4-6-8-10-12-14-28-38-48-44(46,41-33-23-17-24-34-41)42-35-25-18-26-36-42/h15-26,29-36H,1-14,27-28,37-38H2
InChIKeyLTMSSMGAKOSFKQ-UHFFFAOYSA-N
MW751.13 g/mol
LogP12.79
Rot. Bonds25

About 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane

18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 21391631) has the molecular formula C42H56P2S4 and a molecular weight of 751.13 g/mol. Its IUPAC name is 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID21391631
Molecular FormulaC42H56P2S4
Molecular Weight751.13 g/mol
Exact Mass750.27
IUPAC Name18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane
SMILESS=P(SCCCCCCCCCCCCCCCCCCSP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56P2S4/c45-43(39-29-19-15-20-30-39,40-31-21-16-22-32-40)47-37-27-13-11-9-7-5-3-1-2-4-6-8-10-12-14-28-38-48-44(46,41-33-23-17-24-34-41)42-35-25-18-26-36-42/h15-26,29-36H,1-14,27-28,37-38H2
InChIKeyLTMSSMGAKOSFKQ-UHFFFAOYSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.13
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane (CID 21391631) is 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane is S=P(SCCCCCCCCCCCCCCCCCCSP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is LTMSSMGAKOSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56P2S4/c45-43(39-29-19-15-20-30-39,40-31-21-16-22-32-40)47-37-27-13-11-9-7-5-3-1-2-4-6-8-10-12-14-28-38-48-44(46,41-33-23-17-24-34-41)42-35-25-18-26-36-42/h15-26,29-36H,1-14,27-28,37-38H2.
What are the key properties of 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane?
18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 751.13 g/mol, XLogP of 12.79, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-diphenylphosphinothioylsulfanyloctadecylsulfanyl-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 21391631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).