1-bromonona-3,6-dienyl(triphenyl)phosphanium

C27H29BrP+ — CID 175818604

IUPAC1-bromonona-3,6-dienyl(triphenyl)phosphanium
SMILESCCC=CCC=CCC(Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29BrP/c1-2-3-4-5-6-16-23-27(28)29(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h3-4,6-22,27H,2,5,23H2,1H3/q+1
InChIKeyVLSULWJHQSJGOG-UHFFFAOYSA-N
MW464.41 g/mol
LogP7.00
Rot. Bonds9

About 1-bromonona-3,6-dienyl(triphenyl)phosphanium

1-bromonona-3,6-dienyl(triphenyl)phosphanium (PubChem CID 175818604) has the molecular formula C27H29BrP+ and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-bromonona-3,6-dienyl(triphenyl)phosphanium.

Molecular Properties

Compound Name1-bromonona-3,6-dienyl(triphenyl)phosphanium
PubChem CID175818604
Molecular FormulaC27H29BrP+
Molecular Weight464.41 g/mol
Exact Mass463.12
IUPAC Name1-bromonona-3,6-dienyl(triphenyl)phosphanium
SMILESCCC=CCC=CCC(Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29BrP/c1-2-3-4-5-6-16-23-27(28)29(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h3-4,6-22,27H,2,5,23H2,1H3/q+1
InChIKeyVLSULWJHQSJGOG-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromopropyl(triphenyl)phosphanium
CID 22011137
[(3Z,6Z)-nona-3,6-dienyl]-triphenylphosphanium
CID 10099245
[(E)-1-fluorohex-3-enyl]benzene
CID 132568386
hex-3-enyl(triphenyl)phosphanium
CID 73026873
[(Z)-hex-3-enyl]-triphenylphosphanium
CID 10993587
pentadeca-3,6,9,12-tetraene
CID 123748490
(E)-N-phenylhex-3-en-1-imine
CID 101317627
(E)-1,1-dibromohex-3-ene
CID 87991794
(Z)-1,1-dibromohex-3-ene
CID 175999382
(3Z,7E)-5-bromodeca-3,7-diene
CID 174047229
bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide
CID 158198427
[(2S)-butan-2-yl]-triphenylphosphanium
CID 98044399

Frequently Asked Questions

What is the IUPAC name of 1-bromonona-3,6-dienyl(triphenyl)phosphanium?
The IUPAC name of 1-bromonona-3,6-dienyl(triphenyl)phosphanium (CID 175818604) is 1-bromonona-3,6-dienyl(triphenyl)phosphanium.
What is the SMILES notation for 1-bromonona-3,6-dienyl(triphenyl)phosphanium?
The canonical SMILES for 1-bromonona-3,6-dienyl(triphenyl)phosphanium is CCC=CCC=CCC(Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-bromonona-3,6-dienyl(triphenyl)phosphanium?
The InChIKey is VLSULWJHQSJGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrP/c1-2-3-4-5-6-16-23-27(28)29(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h3-4,6-22,27H,2,5,23H2,1H3/q+1.
What are the key properties of 1-bromonona-3,6-dienyl(triphenyl)phosphanium?
1-bromonona-3,6-dienyl(triphenyl)phosphanium has a molecular weight of 464.41 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromonona-3,6-dienyl(triphenyl)phosphanium is sourced from PubChem (CID 175818604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).