bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane

C32H46ClF10P — CID 158882821

IUPACbis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane
SMILESCCCCP(Cl)(CCCC)(CCCC)CCCC.CCc1c(F)c(F)c(F)c(F)c1F.CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H36ClP.2C8H5F5/c1-5-9-13-18(17,14-10-6-2,15-11-7-3)16-12-8-4;2*1-2-3-4(9)6(11)8(13)7(12)5(3)10/h5-16H2,1-4H3;2*2H2,1H3
InChIKeyJDFXWCMAJSDUJF-UHFFFAOYSA-N
MW687.13 g/mol
LogP12.78
Rot. Bonds14

About bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane

bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane (PubChem CID 158882821) has the molecular formula C32H46ClF10P and a molecular weight of 687.13 g/mol. Its IUPAC name is bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane.

Molecular Properties

Compound Namebis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane
PubChem CID158882821
Molecular FormulaC32H46ClF10P
Molecular Weight687.13 g/mol
Exact Mass686.29
IUPAC Namebis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane
SMILESCCCCP(Cl)(CCCC)(CCCC)CCCC.CCc1c(F)c(F)c(F)c(F)c1F.CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H36ClP.2C8H5F5/c1-5-9-13-18(17,14-10-6-2,15-11-7-3)16-12-8-4;2*1-2-3-4(9)6(11)8(13)7(12)5(3)10/h5-16H2,1-4H3;2*2H2,1H3
InChIKeyJDFXWCMAJSDUJF-UHFFFAOYSA-N
XLogP12.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.13
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane?
The IUPAC name of bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane (CID 158882821) is bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane.
What is the SMILES notation for bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane?
The canonical SMILES for bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane is CCCCP(Cl)(CCCC)(CCCC)CCCC.CCc1c(F)c(F)c(F)c(F)c1F.CCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane?
The InChIKey is JDFXWCMAJSDUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36ClP.2C8H5F5/c1-5-9-13-18(17,14-10-6-2,15-11-7-3)16-12-8-4;2*1-2-3-4(9)6(11)8(13)7(12)5(3)10/h5-16H2,1-4H3;2*2H2,1H3.
What are the key properties of bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane?
bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane has a molecular weight of 687.13 g/mol, XLogP of 12.78, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-2,3,4,5,6-pentafluorobenzene);tetrabutyl(chloro)-λ5-phosphane is sourced from PubChem (CID 158882821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).