4-bis(4-cyanophenyl)phosphorylbenzonitrile

C21H12N3OP — CID 21297071

IUPAC4-bis(4-cyanophenyl)phosphorylbenzonitrile
SMILESN#Cc1ccc(P(=O)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N3OP/c22-13-16-1-7-19(8-2-16)26(25,20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H
InChIKeyWPKYHQBFRMSCHL-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.94
Rot. Bonds3

About 4-bis(4-cyanophenyl)phosphorylbenzonitrile

4-bis(4-cyanophenyl)phosphorylbenzonitrile (PubChem CID 21297071) has the molecular formula C21H12N3OP and a molecular weight of 353.32 g/mol. Its IUPAC name is 4-bis(4-cyanophenyl)phosphorylbenzonitrile.

Molecular Properties

Compound Name4-bis(4-cyanophenyl)phosphorylbenzonitrile
PubChem CID21297071
Molecular FormulaC21H12N3OP
Molecular Weight353.32 g/mol
Exact Mass353.07
IUPAC Name4-bis(4-cyanophenyl)phosphorylbenzonitrile
SMILESN#Cc1ccc(P(=O)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N3OP/c22-13-16-1-7-19(8-2-16)26(25,20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H
InChIKeyWPKYHQBFRMSCHL-UHFFFAOYSA-N
XLogP2.94
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bis(4-cyanophenyl)phosphorylbenzonitrile?
The IUPAC name of 4-bis(4-cyanophenyl)phosphorylbenzonitrile (CID 21297071) is 4-bis(4-cyanophenyl)phosphorylbenzonitrile.
What is the SMILES notation for 4-bis(4-cyanophenyl)phosphorylbenzonitrile?
The canonical SMILES for 4-bis(4-cyanophenyl)phosphorylbenzonitrile is N#Cc1ccc(P(=O)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-bis(4-cyanophenyl)phosphorylbenzonitrile?
The InChIKey is WPKYHQBFRMSCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N3OP/c22-13-16-1-7-19(8-2-16)26(25,20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H.
What are the key properties of 4-bis(4-cyanophenyl)phosphorylbenzonitrile?
4-bis(4-cyanophenyl)phosphorylbenzonitrile has a molecular weight of 353.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(4-cyanophenyl)phosphorylbenzonitrile is sourced from PubChem (CID 21297071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).