2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane

C29H37O5P — CID 14787683

IUPAC2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane
SMILESCc1cccc(C)c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)OCC(C)(C)CO1
InChIInChI=1S/C29H37O5P/c1-20-12-9-13-21(2)26(20)32-35(30-18-29(7,8)19-31-35,33-27-22(3)14-10-15-23(27)4)34-28-24(5)16-11-17-25(28)6/h9-17H,18-19H2,1-8H3
InChIKeyLRJRMCABVRCZPH-UHFFFAOYSA-N
MW496.58 g/mol
LogP8.28
Rot. Bonds6

About 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane

2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane (PubChem CID 14787683) has the molecular formula C29H37O5P and a molecular weight of 496.58 g/mol. Its IUPAC name is 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane.

Molecular Properties

Compound Name2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane
PubChem CID14787683
Molecular FormulaC29H37O5P
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane
SMILESCc1cccc(C)c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)OCC(C)(C)CO1
InChIInChI=1S/C29H37O5P/c1-20-12-9-13-21(2)26(20)32-35(30-18-29(7,8)19-31-35,33-27-22(3)14-10-15-23(27)4)34-28-24(5)16-11-17-25(28)6/h9-17H,18-19H2,1-8H3
InChIKeyLRJRMCABVRCZPH-UHFFFAOYSA-N
XLogP8.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane?
The IUPAC name of 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane (CID 14787683) is 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane.
What is the SMILES notation for 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane?
The canonical SMILES for 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane is Cc1cccc(C)c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)OCC(C)(C)CO1.
What is the InChIKey of 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane?
The InChIKey is LRJRMCABVRCZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37O5P/c1-20-12-9-13-21(2)26(20)32-35(30-18-29(7,8)19-31-35,33-27-22(3)14-10-15-23(27)4)34-28-24(5)16-11-17-25(28)6/h9-17H,18-19H2,1-8H3.
What are the key properties of 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane?
2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane has a molecular weight of 496.58 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane is sourced from PubChem (CID 14787683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).