bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite

C31H49O3P — CID 54534600

IUPACbis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite
SMILESCOP(Oc1ccc(C(C)(C)C)c(C)c1C(C)(C)C)Oc1ccc(C(C)(C)C)c(C)c1C(C)(C)C
InChIInChI=1S/C31H49O3P/c1-20-22(28(3,4)5)16-18-24(26(20)30(9,10)11)33-35(32-15)34-25-19-17-23(29(6,7)8)21(2)27(25)31(12,13)14/h16-19H,1-15H3
InChIKeyYYXCONLFXBTMTA-UHFFFAOYSA-N
MW500.70 g/mol
LogP9.82
Rot. Bonds5

About bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite

bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite (PubChem CID 54534600) has the molecular formula C31H49O3P and a molecular weight of 500.70 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite.

Molecular Properties

Compound Namebis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite
PubChem CID54534600
Molecular FormulaC31H49O3P
Molecular Weight500.70 g/mol
Exact Mass500.34
IUPAC Namebis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite
SMILESCOP(Oc1ccc(C(C)(C)C)c(C)c1C(C)(C)C)Oc1ccc(C(C)(C)C)c(C)c1C(C)(C)C
InChIInChI=1S/C31H49O3P/c1-20-22(28(3,4)5)16-18-24(26(20)30(9,10)11)33-35(32-15)34-25-19-17-23(29(6,7)8)21(2)27(25)31(12,13)14/h16-19H,1-15H3
InChIKeyYYXCONLFXBTMTA-UHFFFAOYSA-N
XLogP9.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 59.82
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 bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite?
The IUPAC name of bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite (CID 54534600) is bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite.
What is the SMILES notation for bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite?
The canonical SMILES for bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite is COP(Oc1ccc(C(C)(C)C)c(C)c1C(C)(C)C)Oc1ccc(C(C)(C)C)c(C)c1C(C)(C)C.
What is the InChIKey of bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite?
The InChIKey is YYXCONLFXBTMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49O3P/c1-20-22(28(3,4)5)16-18-24(26(20)30(9,10)11)33-35(32-15)34-25-19-17-23(29(6,7)8)21(2)27(25)31(12,13)14/h16-19H,1-15H3.
What are the key properties of bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite?
bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite has a molecular weight of 500.70 g/mol, XLogP of 9.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-3-methylphenyl) methyl phosphite is sourced from PubChem (CID 54534600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).