tris(4-phenoxyphenyl)-prop-2-enylphosphanium

C39H32O3P+ — CID 87640227

IUPACtris(4-phenoxyphenyl)-prop-2-enylphosphanium
SMILESC=CC[P+](c1ccc(Oc2ccccc2)cc1)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C39H32O3P/c1-2-30-43(37-24-18-34(19-25-37)40-31-12-6-3-7-13-31,38-26-20-35(21-27-38)41-32-14-8-4-9-15-32)39-28-22-36(23-29-39)42-33-16-10-5-11-17-33/h2-29H,1,30H2/q+1
InChIKeyKSTSZISXAQYRDE-UHFFFAOYSA-N
MW579.66 g/mol
LogP9.54
Rot. Bonds11

About tris(4-phenoxyphenyl)-prop-2-enylphosphanium

tris(4-phenoxyphenyl)-prop-2-enylphosphanium (PubChem CID 87640227) has the molecular formula C39H32O3P+ and a molecular weight of 579.66 g/mol. Its IUPAC name is tris(4-phenoxyphenyl)-prop-2-enylphosphanium.

Molecular Properties

Compound Nametris(4-phenoxyphenyl)-prop-2-enylphosphanium
PubChem CID87640227
Molecular FormulaC39H32O3P+
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC Nametris(4-phenoxyphenyl)-prop-2-enylphosphanium
SMILESC=CC[P+](c1ccc(Oc2ccccc2)cc1)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C39H32O3P/c1-2-30-43(37-24-18-34(19-25-37)40-31-12-6-3-7-13-31,38-26-20-35(21-27-38)41-32-14-8-4-9-15-32)39-28-22-36(23-29-39)42-33-16-10-5-11-17-33/h2-29H,1,30H2/q+1
InChIKeyKSTSZISXAQYRDE-UHFFFAOYSA-N
XLogP9.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triphenyl(prop-2-enyl)phosphanium perchlorate
CID 21492296
(4-phenoxyphenyl)-triphenylphosphanium
CID 102105381
triphenoxy(prop-2-enyl)phosphanium chloride
CID 11417801
octadecyl-tris(4-phenoxyphenyl)phosphanium
CID 102265785
1-(1-chlorohex-5-en-3-yl)-4-phenoxybenzene
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iron;phenoxybenzene
CID 174434720
potassium phenoxybenzene
CID 19858586
CID 159259752
CID 159259752
2-(4-phenoxyphenoxy)-N-prop-2-enylpropan-1-amine
CID 62571235
phenoxybenzene;prop-2-enoic acid
CID 66735010
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene
CID 141094206

Frequently Asked Questions

What is the IUPAC name of tris(4-phenoxyphenyl)-prop-2-enylphosphanium?
The IUPAC name of tris(4-phenoxyphenyl)-prop-2-enylphosphanium (CID 87640227) is tris(4-phenoxyphenyl)-prop-2-enylphosphanium.
What is the SMILES notation for tris(4-phenoxyphenyl)-prop-2-enylphosphanium?
The canonical SMILES for tris(4-phenoxyphenyl)-prop-2-enylphosphanium is C=CC[P+](c1ccc(Oc2ccccc2)cc1)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tris(4-phenoxyphenyl)-prop-2-enylphosphanium?
The InChIKey is KSTSZISXAQYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O3P/c1-2-30-43(37-24-18-34(19-25-37)40-31-12-6-3-7-13-31,38-26-20-35(21-27-38)41-32-14-8-4-9-15-32)39-28-22-36(23-29-39)42-33-16-10-5-11-17-33/h2-29H,1,30H2/q+1.
What are the key properties of tris(4-phenoxyphenyl)-prop-2-enylphosphanium?
tris(4-phenoxyphenyl)-prop-2-enylphosphanium has a molecular weight of 579.66 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-phenoxyphenyl)-prop-2-enylphosphanium is sourced from PubChem (CID 87640227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).