[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite

C20H27O3P — CID 175051245

IUPAC[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(-c2ccc(OP(O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H27O3P/c1-19(2,3)15-9-12-17(18(13-15)20(4,5)6)14-7-10-16(11-8-14)23-24(21)22/h7-13,21-22H,1-6H3
InChIKeyZWEADYICQNRWHJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.54
Rot. Bonds3

About [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite

[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite (PubChem CID 175051245) has the molecular formula C20H27O3P and a molecular weight of 346.41 g/mol. Its IUPAC name is [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite
PubChem CID175051245
Molecular FormulaC20H27O3P
Molecular Weight346.41 g/mol
Exact Mass346.17
IUPAC Name[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(-c2ccc(OP(O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H27O3P/c1-19(2,3)15-9-12-17(18(13-15)20(4,5)6)14-7-10-16(11-8-14)23-24(21)22/h7-13,21-22H,1-6H3
InChIKeyZWEADYICQNRWHJ-UHFFFAOYSA-N
XLogP5.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.54
H-Bond Donors ≤ 52
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 [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite?
The IUPAC name of [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite (CID 175051245) is [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite.
What is the SMILES notation for [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite?
The canonical SMILES for [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite is CC(C)(C)c1ccc(-c2ccc(OP(O)O)cc2)c(C(C)(C)C)c1.
What is the InChIKey of [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite?
The InChIKey is ZWEADYICQNRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O3P/c1-19(2,3)15-9-12-17(18(13-15)20(4,5)6)14-7-10-16(11-8-14)23-24(21)22/h7-13,21-22H,1-6H3.
What are the key properties of [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite?
[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite has a molecular weight of 346.41 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite is sourced from PubChem (CID 175051245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).