[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane

C24H31P — CID 102241788

IUPAC[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane
SMILESCC(C)(C)/C=C/C(=C\P(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H31P/c1-23(2,3)18-17-20(24(4,5)6)19-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,1-6H3/b18-17+,20-19+
InChIKeyVAZICYCGKJEDOB-GHPQSQKNSA-N
MW350.49 g/mol
LogP6.65
Rot. Bonds4

About [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane

[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane (PubChem CID 102241788) has the molecular formula C24H31P and a molecular weight of 350.49 g/mol. Its IUPAC name is [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane.

Molecular Properties

Compound Name[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane
PubChem CID102241788
Molecular FormulaC24H31P
Molecular Weight350.49 g/mol
Exact Mass350.22
IUPAC Name[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane
SMILESCC(C)(C)/C=C/C(=C\P(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H31P/c1-23(2,3)18-17-20(24(4,5)6)19-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,1-6H3/b18-17+,20-19+
InChIKeyVAZICYCGKJEDOB-GHPQSQKNSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane?
The IUPAC name of [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane (CID 102241788) is [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane.
What is the SMILES notation for [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane?
The canonical SMILES for [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane is CC(C)(C)/C=C/C(=C\P(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane?
The InChIKey is VAZICYCGKJEDOB-GHPQSQKNSA-N. The full InChI is InChI=1S/C24H31P/c1-23(2,3)18-17-20(24(4,5)6)19-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,1-6H3/b18-17+,20-19+.
What are the key properties of [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane?
[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane has a molecular weight of 350.49 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane is sourced from PubChem (CID 102241788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).