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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Related Compounds

bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium
CID 161131069
bis(2,4-ditert-butyl-6-methylphenoxy)-fluorophosphane
CID 54348247
5-tert-butyl-1-fluoro-3-methyl-2-(2-methylpropoxy)benzene
CID 146426251
2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane
CID 87442484
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
CID 15962849
CID 15962849
dihydroxy-bis(2,4,6-tritert-butylphenoxy)silane
CID 101416642
dihydroxy-(2,4,6-tritert-butylphenyl)peroxysilane
CID 162081075
2,4-ditert-butyl-6-methylphenol;ethane;ethoxyphosphane;propane
CID 142081477
[dimethyl-(2,4,6-tritert-butylphenoxy)silyl]formonitrile
CID 134900930
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630

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).