4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile

C26H21ClNP — CID 13447714

IUPAC4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile
SMILESN#Cc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H21ClNP/c27-29(24-10-4-1-5-11-24,25-12-6-2-7-13-25,26-14-8-3-9-15-26)21-23-18-16-22(20-28)17-19-23/h1-19H,21H2
InChIKeyBUDSUNZNIZFWMK-UHFFFAOYSA-N
MW413.89 g/mol
LogP5.74
Rot. Bonds5

About 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile

4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile (PubChem CID 13447714) has the molecular formula C26H21ClNP and a molecular weight of 413.89 g/mol. Its IUPAC name is 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile
PubChem CID13447714
Molecular FormulaC26H21ClNP
Molecular Weight413.89 g/mol
Exact Mass413.11
IUPAC Name4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile
SMILESN#Cc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H21ClNP/c27-29(24-10-4-1-5-11-24,25-12-6-2-7-13-25,26-14-8-3-9-15-26)21-23-18-16-22(20-28)17-19-23/h1-19H,21H2
InChIKeyBUDSUNZNIZFWMK-UHFFFAOYSA-N
XLogP5.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.89
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile?
The IUPAC name of 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile (CID 13447714) is 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile?
The canonical SMILES for 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile is N#Cc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile?
The InChIKey is BUDSUNZNIZFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClNP/c27-29(24-10-4-1-5-11-24,25-12-6-2-7-13-25,26-14-8-3-9-15-26)21-23-18-16-22(20-28)17-19-23/h1-19H,21H2.
What are the key properties of 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile?
4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile has a molecular weight of 413.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile is sourced from PubChem (CID 13447714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).