3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol

C41H61O4P — CID 88793892

IUPAC3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CP(=O)(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C41H61O4P/c1-26-22-33(41(15,16)17)36(42)27(2)30(26)25-46(43,44-34-20-18-28(37(3,4)5)23-31(34)39(9,10)11)45-35-21-19-29(38(6,7)8)24-32(35)40(12,13)14/h18-24,42H,25H2,1-17H3
InChIKeyGTOAEQLVVPDDEA-UHFFFAOYSA-N
MW648.91 g/mol
LogP12.35
Rot. Bonds6

About 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol

3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol (PubChem CID 88793892) has the molecular formula C41H61O4P and a molecular weight of 648.91 g/mol. Its IUPAC name is 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
PubChem CID88793892
Molecular FormulaC41H61O4P
Molecular Weight648.91 g/mol
Exact Mass648.43
IUPAC Name3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CP(=O)(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C41H61O4P/c1-26-22-33(41(15,16)17)36(42)27(2)30(26)25-46(43,44-34-20-18-28(37(3,4)5)23-31(34)39(9,10)11)45-35-21-19-29(38(6,7)8)24-32(35)40(12,13)14/h18-24,42H,25H2,1-17H3
InChIKeyGTOAEQLVVPDDEA-UHFFFAOYSA-N
XLogP12.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 88760648
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol?
The IUPAC name of 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol (CID 88793892) is 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol.
What is the SMILES notation for 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol?
The canonical SMILES for 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol is Cc1cc(C(C)(C)C)c(O)c(C)c1CP(=O)(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol?
The InChIKey is GTOAEQLVVPDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61O4P/c1-26-22-33(41(15,16)17)36(42)27(2)30(26)25-46(43,44-34-20-18-28(37(3,4)5)23-31(34)39(9,10)11)45-35-21-19-29(38(6,7)8)24-32(35)40(12,13)14/h18-24,42H,25H2,1-17H3.
What are the key properties of 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol?
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol has a molecular weight of 648.91 g/mol, XLogP of 12.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol is sourced from PubChem (CID 88793892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).