4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile

C21H12N3O3PS — CID 101396181

IUPAC4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
SMILESN#Cc1ccc(OP(=S)(Oc2ccc(C#N)cc2)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N3O3PS/c22-13-16-1-7-19(8-2-16)25-28(29,26-20-9-3-17(14-23)4-10-20)27-21-11-5-18(15-24)6-12-21/h1-12H
InChIKeyZQJFKQXBXJTCNB-UHFFFAOYSA-N
MW417.39 g/mol
LogP5.06
Rot. Bonds6

About 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile

4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile (PubChem CID 101396181) has the molecular formula C21H12N3O3PS and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile.

Molecular Properties

Compound Name4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
PubChem CID101396181
Molecular FormulaC21H12N3O3PS
Molecular Weight417.39 g/mol
Exact Mass417.03
IUPAC Name4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
SMILESN#Cc1ccc(OP(=S)(Oc2ccc(C#N)cc2)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N3O3PS/c22-13-16-1-7-19(8-2-16)25-28(29,26-20-9-3-17(14-23)4-10-20)27-21-11-5-18(15-24)6-12-21/h1-12H
InChIKeyZQJFKQXBXJTCNB-UHFFFAOYSA-N
XLogP5.06
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tris(4-cyanophenyl) phosphate
CID 23192181
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
CID 18783591
4-(4-cyanophenoxy)carbothioyloxybenzonitrile
CID 14022579
dichloro (4-cyanophenyl) phosphate
CID 177310263
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
4-methoxy(13C)benzonitrile
CID 175991125
4-methyliodanuidyloxybenzonitrile
CID 163632501
4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
CID 3044916
4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile
CID 12941246
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile?
The IUPAC name of 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile (CID 101396181) is 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile.
What is the SMILES notation for 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile?
The canonical SMILES for 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile is N#Cc1ccc(OP(=S)(Oc2ccc(C#N)cc2)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile?
The InChIKey is ZQJFKQXBXJTCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N3O3PS/c22-13-16-1-7-19(8-2-16)25-28(29,26-20-9-3-17(14-23)4-10-20)27-21-11-5-18(15-24)6-12-21/h1-12H.
What are the key properties of 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile?
4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile has a molecular weight of 417.39 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile is sourced from PubChem (CID 101396181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).