5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile

C25H20N3O3P — CID 169148100

IUPAC5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cn1
InChIInChI=1S/C25H20N3O3P/c26-18-22-17-16-20(19-27-22)25(28-21-10-4-1-5-11-21)32(29,30-23-12-6-2-7-13-23)31-24-14-8-3-9-15-24/h1-17,19,25,28H
InChIKeyOXEUUHPSXQSOHY-UHFFFAOYSA-N
MW441.43 g/mol
LogP6.42
Rot. Bonds8

About 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile

5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile (PubChem CID 169148100) has the molecular formula C25H20N3O3P and a molecular weight of 441.43 g/mol. Its IUPAC name is 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile
PubChem CID169148100
Molecular FormulaC25H20N3O3P
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Name5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cn1
InChIInChI=1S/C25H20N3O3P/c26-18-22-17-16-20(19-27-22)25(28-21-10-4-1-5-11-21)32(29,30-23-12-6-2-7-13-23)31-24-14-8-3-9-15-24/h1-17,19,25,28H
InChIKeyOXEUUHPSXQSOHY-UHFFFAOYSA-N
XLogP6.42
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile (CID 169148100) is 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile is N#Cc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cn1.
What is the InChIKey of 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile?
The InChIKey is OXEUUHPSXQSOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N3O3P/c26-18-22-17-16-20(19-27-22)25(28-21-10-4-1-5-11-21)32(29,30-23-12-6-2-7-13-23)31-24-14-8-3-9-15-24/h1-17,19,25,28H.
What are the key properties of 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile?
5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile has a molecular weight of 441.43 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 169148100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).