(2-cyano-1-phenylethenyl)-triphenylphosphanium

C27H20NP — CID 146162472

IUPAC(2-cyano-1-phenylethenyl)-triphenylphosphanium
SMILESN#C/[C-]=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20NP/c28-22-21-27(23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H
InChIKeyXSEIVWKFRZWQSW-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.35
Rot. Bonds5

About (2-cyano-1-phenylethenyl)-triphenylphosphanium

(2-cyano-1-phenylethenyl)-triphenylphosphanium (PubChem CID 146162472) has the molecular formula C27H20NP and a molecular weight of 389.44 g/mol. Its IUPAC name is (2-cyano-1-phenylethenyl)-triphenylphosphanium.

Molecular Properties

Compound Name(2-cyano-1-phenylethenyl)-triphenylphosphanium
PubChem CID146162472
Molecular FormulaC27H20NP
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name(2-cyano-1-phenylethenyl)-triphenylphosphanium
SMILESN#C/[C-]=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20NP/c28-22-21-27(23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H
InChIKeyXSEIVWKFRZWQSW-UHFFFAOYSA-N
XLogP5.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-1-phenylethenyl)-triphenylphosphanium?
The IUPAC name of (2-cyano-1-phenylethenyl)-triphenylphosphanium (CID 146162472) is (2-cyano-1-phenylethenyl)-triphenylphosphanium.
What is the SMILES notation for (2-cyano-1-phenylethenyl)-triphenylphosphanium?
The canonical SMILES for (2-cyano-1-phenylethenyl)-triphenylphosphanium is N#C/[C-]=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-cyano-1-phenylethenyl)-triphenylphosphanium?
The InChIKey is XSEIVWKFRZWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NP/c28-22-21-27(23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H.
What are the key properties of (2-cyano-1-phenylethenyl)-triphenylphosphanium?
(2-cyano-1-phenylethenyl)-triphenylphosphanium has a molecular weight of 389.44 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1-phenylethenyl)-triphenylphosphanium is sourced from PubChem (CID 146162472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).