(3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium

C24H20N2P+ — CID 139734338

IUPAC(3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium
SMILESCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C24H20N2P/c1-20(21(17-25)18-26)19-27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,19H2,1H3/q+1
InChIKeyFTJTUDZAVOIWKG-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.34
Rot. Bonds5

About (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium

(3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium (PubChem CID 139734338) has the molecular formula C24H20N2P+ and a molecular weight of 367.41 g/mol. Its IUPAC name is (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium.

Molecular Properties

Compound Name(3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium
PubChem CID139734338
Molecular FormulaC24H20N2P+
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name(3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium
SMILESCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C24H20N2P/c1-20(21(17-25)18-26)19-27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,19H2,1H3/q+1
InChIKeyFTJTUDZAVOIWKG-UHFFFAOYSA-N
XLogP4.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyprop-2-enyl(triphenyl)phosphanium
CID 87987805
triphenyl(2-phenyliminopropyl)phosphanium
CID 23415425
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
phosphanium;cyanomethyl(triphenyl)phosphanium;dichloride
CID 86757849
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
2-oxopentyl(triphenyl)phosphanium
CID 20542903
[(2E)-2-ethenylpenta-2,4-dienyl]-triphenylphosphanium
CID 144583668
ethyl(triphenyl)phosphanium;hexahydrofluoride
CID 174986237
hydroxymethyl(triphenyl)phosphanium bromide
CID 18970177
4-cyanobutyl(triphenyl)phosphanium bromide
CID 11418829
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734

Frequently Asked Questions

What is the IUPAC name of (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium?
The IUPAC name of (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium (CID 139734338) is (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium.
What is the SMILES notation for (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium?
The canonical SMILES for (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium is CC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N.
What is the InChIKey of (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium?
The InChIKey is FTJTUDZAVOIWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2P/c1-20(21(17-25)18-26)19-27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,19H2,1H3/q+1.
What are the key properties of (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium?
(3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium has a molecular weight of 367.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dicyano-2-methylprop-2-enyl)-triphenylphosphanium is sourced from PubChem (CID 139734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).