bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium

C63H102O6P2+2 — CID 161131069

IUPACbis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium
SMILESCC[P+](O)(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O[P+](C)(O)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H52O3P.C31H50O3P/c1-16-36(33,34-27-21(2)17-23(29(4,5)6)19-25(27)31(10,11)12)35-28-22(3)18-24(30(7,8)9)20-26(28)32(13,14)15;1-20-16-22(28(3,4)5)18-24(30(9,10)11)26(20)33-35(15,32)34-27-21(2)17-23(29(6,7)8)19-25(27)31(12,13)14/h17-20,33H,16H2,1-15H3;16-19,32H,1-15H3/q2*+1
InChIKeyNIEXQQVRSCPVGL-UHFFFAOYSA-N
MW1017.45 g/mol
LogP19.06
Rot. Bonds9

About bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium

bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium (PubChem CID 161131069) has the molecular formula C63H102O6P2+2 and a molecular weight of 1017.45 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium.

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium
PubChem CID161131069
Molecular FormulaC63H102O6P2+2
Molecular Weight1017.45 g/mol
Exact Mass1016.71
IUPAC Namebis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium
SMILESCC[P+](O)(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O[P+](C)(O)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H52O3P.C31H50O3P/c1-16-36(33,34-27-21(2)17-23(29(4,5)6)19-25(27)31(10,11)12)35-28-22(3)18-24(30(7,8)9)20-26(28)32(13,14)15;1-20-16-22(28(3,4)5)18-24(30(9,10)11)26(20)33-35(15,32)34-27-21(2)17-23(29(6,7)8)19-25(27)31(12,13)14/h17-20,33H,16H2,1-15H3;16-19,32H,1-15H3/q2*+1
InChIKeyNIEXQQVRSCPVGL-UHFFFAOYSA-N
XLogP19.06
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.45
LogP ≤ 519.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
CID 161122899
bis(2-tert-butylphenoxy)-ethyl-hydroxyphosphanium
CID 172864581
bis(2,4-ditert-butyl-6-methylphenoxy)-fluorophosphane
CID 54348247
bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium
CID 70284253
1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791
1-(4-tert-butyl-2,6-dimethylphenyl)butan-2-ol
CID 60798417
CID 159036901
CID 159036901
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol;methane;2-methylbutane
CID 158537359
(2-tert-butyl-4,6-dimethylphenoxy)-bis(2-methylpropyl)alumane
CID 139747426
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

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium?
The IUPAC name of bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium (CID 161131069) is bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium.
What is the SMILES notation for bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium?
The canonical SMILES for bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium is CC[P+](O)(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O[P+](C)(O)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium?
The InChIKey is NIEXQQVRSCPVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3P.C31H50O3P/c1-16-36(33,34-27-21(2)17-23(29(4,5)6)19-25(27)31(10,11)12)35-28-22(3)18-24(30(7,8)9)20-26(28)32(13,14)15;1-20-16-22(28(3,4)5)18-24(30(9,10)11)26(20)33-35(15,32)34-27-21(2)17-23(29(6,7)8)19-25(27)31(12,13)14/h17-20,33H,16H2,1-15H3;16-19,32H,1-15H3/q2*+1.
What are the key properties of bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium?
bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium has a molecular weight of 1017.45 g/mol, XLogP of 19.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium is sourced from PubChem (CID 161131069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).