[benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane

C39H79O2P3 — CID 139962612

IUPAC[benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane
SMILESCCCCP(CCCC)(CCCC)(CCCC)OP(Cc1ccccc1)OP(CCCC)(CCCC)(CCCC)CCCC
InChIInChI=1S/C39H79O2P3/c1-9-17-30-43(31-18-10-2,32-19-11-3,33-20-12-4)40-42(38-39-28-26-25-27-29-39)41-44(34-21-13-5,35-22-14-6,36-23-15-7)37-24-16-8/h25-29H,9-24,30-38H2,1-8H3
InChIKeyQRJYKTQVAOOKDB-UHFFFAOYSA-N
MW672.98 g/mol
LogP14.87
Rot. Bonds30

About [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane

[benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane (PubChem CID 139962612) has the molecular formula C39H79O2P3 and a molecular weight of 672.98 g/mol. Its IUPAC name is [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane.

Molecular Properties

Compound Name[benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane
PubChem CID139962612
Molecular FormulaC39H79O2P3
Molecular Weight672.98 g/mol
Exact Mass672.53
IUPAC Name[benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane
SMILESCCCCP(CCCC)(CCCC)(CCCC)OP(Cc1ccccc1)OP(CCCC)(CCCC)(CCCC)CCCC
InChIInChI=1S/C39H79O2P3/c1-9-17-30-43(31-18-10-2,32-19-11-3,33-20-12-4)40-42(38-39-28-26-25-27-29-39)41-44(34-21-13-5,35-22-14-6,36-23-15-7)37-24-16-8/h25-29H,9-24,30-38H2,1-8H3
InChIKeyQRJYKTQVAOOKDB-UHFFFAOYSA-N
XLogP14.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrabutyl-[phenyl-(tetrabutyl-λ5-phosphanyl)oxyboranyl]oxy-λ5-phosphane
CID 141003797
benzyl-butyl-ethylphosphane
CID 54234955
benzyl-bromo-propylphosphane
CID 139995622
dibenzyl(1-dibenzylphosphanylhexyl)phosphane
CID 90108098
hexakis(decane);ethylbenzene
CID 173398562
benzyl-methyl-propylphosphane
CID 13024967
dibutyl-dihydroxy-phenoxy-λ5-phosphane
CID 141047661
pentadecane;pentadecylbenzene
CID 174970881
butylbenzene;propylbenzene
CID 142022125
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane?
The IUPAC name of [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane (CID 139962612) is [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane.
What is the SMILES notation for [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane?
The canonical SMILES for [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane is CCCCP(CCCC)(CCCC)(CCCC)OP(Cc1ccccc1)OP(CCCC)(CCCC)(CCCC)CCCC.
What is the InChIKey of [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane?
The InChIKey is QRJYKTQVAOOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79O2P3/c1-9-17-30-43(31-18-10-2,32-19-11-3,33-20-12-4)40-42(38-39-28-26-25-27-29-39)41-44(34-21-13-5,35-22-14-6,36-23-15-7)37-24-16-8/h25-29H,9-24,30-38H2,1-8H3.
What are the key properties of [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane?
[benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane has a molecular weight of 672.98 g/mol, XLogP of 14.87, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-(tetrabutyl-λ5-phosphanyl)oxyphosphanyl]oxy-tetrabutyl-λ5-phosphane is sourced from PubChem (CID 139962612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).