tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium

C47H74O3P+ — CID 161122899

IUPACtris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
SMILESCC[P+](Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C47H74O3P/c1-23-51(48-39-30(2)24-33(42(5,6)7)27-36(39)45(14,15)16,49-40-31(3)25-34(43(8,9)10)28-37(40)46(17,18)19)50-41-32(4)26-35(44(11,12)13)29-38(41)47(20,21)22/h24-29H,23H2,1-22H3/q+1
InChIKeyPLIUOSQJGCCAOX-UHFFFAOYSA-N
MW718.08 g/mol
LogP14.72
Rot. Bonds7

About tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium

tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium (PubChem CID 161122899) has the molecular formula C47H74O3P+ and a molecular weight of 718.08 g/mol. Its IUPAC name is tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium.

Molecular Properties

Compound Nametris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
PubChem CID161122899
Molecular FormulaC47H74O3P+
Molecular Weight718.08 g/mol
Exact Mass717.54
IUPAC Nametris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
SMILESCC[P+](Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C47H74O3P/c1-23-51(48-39-30(2)24-33(42(5,6)7)27-36(39)45(14,15)16,49-40-31(3)25-34(43(8,9)10)28-37(40)46(17,18)19)50-41-32(4)26-35(44(11,12)13)29-38(41)47(20,21)22/h24-29H,23H2,1-22H3/q+1
InChIKeyPLIUOSQJGCCAOX-UHFFFAOYSA-N
XLogP14.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.08
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium?
The IUPAC name of tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium (CID 161122899) is tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium.
What is the SMILES notation for tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium?
The canonical SMILES for tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium is CC[P+](Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium?
The InChIKey is PLIUOSQJGCCAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74O3P/c1-23-51(48-39-30(2)24-33(42(5,6)7)27-36(39)45(14,15)16,49-40-31(3)25-34(43(8,9)10)28-37(40)46(17,18)19)50-41-32(4)26-35(44(11,12)13)29-38(41)47(20,21)22/h24-29H,23H2,1-22H3/q+1.
What are the key properties of tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium?
tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium has a molecular weight of 718.08 g/mol, XLogP of 14.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium is sourced from PubChem (CID 161122899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).