[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium

C28H30P+ — CID 135021083

IUPAC[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
SMILESCC(C)=C/C=C/C(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30P/c1-24(2)14-13-15-25(3)22-23-29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-22H,23H2,1-3H3/q+1/b15-13+,25-22?
InChIKeyGPTJLPNUUHQKFZ-MFKCPUGGSA-N
MW397.52 g/mol
LogP6.45
Rot. Bonds7

About [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium

[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium (PubChem CID 135021083) has the molecular formula C28H30P+ and a molecular weight of 397.52 g/mol. Its IUPAC name is [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
PubChem CID135021083
Molecular FormulaC28H30P+
Molecular Weight397.52 g/mol
Exact Mass397.21
IUPAC Name[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
SMILESCC(C)=C/C=C/C(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30P/c1-24(2)14-13-15-25(3)22-23-29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-22H,23H2,1-3H3/q+1/b15-13+,25-22?
InChIKeyGPTJLPNUUHQKFZ-MFKCPUGGSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.45
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'}

Analyze [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium?
The IUPAC name of [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium (CID 135021083) is [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium.
What is the SMILES notation for [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium?
The canonical SMILES for [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium is CC(C)=C/C=C/C(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium?
The InChIKey is GPTJLPNUUHQKFZ-MFKCPUGGSA-N. The full InChI is InChI=1S/C28H30P/c1-24(2)14-13-15-25(3)22-23-29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-22H,23H2,1-3H3/q+1/b15-13+,25-22?.
What are the key properties of [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium?
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium has a molecular weight of 397.52 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium is sourced from PubChem (CID 135021083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).