bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane

C36H51O2P — CID 58892302

IUPACbis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane
SMILESCc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H51O2P/c1-24-20-31(29(35(9,10)11)22-27(24)33(3,4)5)37-39(26-18-16-15-17-19-26)38-32-21-25(2)28(34(6,7)8)23-30(32)36(12,13)14/h15-23H,1-14H3
InChIKeyXGLKLGFIJLQCRM-UHFFFAOYSA-N
MW546.78 g/mol
LogP10.59
Rot. Bonds5

About bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane

bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane (PubChem CID 58892302) has the molecular formula C36H51O2P and a molecular weight of 546.78 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane.

Molecular Properties

Compound Namebis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane
PubChem CID58892302
Molecular FormulaC36H51O2P
Molecular Weight546.78 g/mol
Exact Mass546.36
IUPAC Namebis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane
SMILESCc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H51O2P/c1-24-20-31(29(35(9,10)11)22-27(24)33(3,4)5)37-39(26-18-16-15-17-19-26)38-32-21-25(2)28(34(6,7)8)23-30(32)36(12,13)14/h15-23H,1-14H3
InChIKeyXGLKLGFIJLQCRM-UHFFFAOYSA-N
XLogP10.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-5-methylphenoxy)-phenylphosphane?
The IUPAC name of bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane (CID 58892302) is bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane.
What is the SMILES notation for bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane?
The canonical SMILES for bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane is Cc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane?
The InChIKey is XGLKLGFIJLQCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51O2P/c1-24-20-31(29(35(9,10)11)22-27(24)33(3,4)5)37-39(26-18-16-15-17-19-26)38-32-21-25(2)28(34(6,7)8)23-30(32)36(12,13)14/h15-23H,1-14H3.
What are the key properties of bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane?
bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane has a molecular weight of 546.78 g/mol, XLogP of 10.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane is sourced from PubChem (CID 58892302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).