3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile

C21H32N5O3P3 — CID 167165668

IUPAC3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C21H32N5O3P3/c22-8-1-13-30(27,14-2-9-23)18-6-20-32(29,17-5-12-26)21-7-19-31(28,15-3-10-24)16-4-11-25/h1-7,13-21H2
InChIKeyIMYJCCRUZDZGCA-UHFFFAOYSA-N
MW495.44 g/mol
LogP5.42
Rot. Bonds18

About 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile

3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile (PubChem CID 167165668) has the molecular formula C21H32N5O3P3 and a molecular weight of 495.44 g/mol. Its IUPAC name is 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
PubChem CID167165668
Molecular FormulaC21H32N5O3P3
Molecular Weight495.44 g/mol
Exact Mass495.17
IUPAC Name3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C21H32N5O3P3/c22-8-1-13-30(27,14-2-9-23)18-6-20-32(29,17-5-12-26)21-7-19-31(28,15-3-10-24)16-4-11-25/h1-7,13-21H2
InChIKeyIMYJCCRUZDZGCA-UHFFFAOYSA-N
XLogP5.42
TPSA170.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165667
4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
CID 167165595
3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile
CID 164992986
3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165584
2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
CID 88837142
3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
CID 164992982
2-cyanoethyl dimethyl phosphate
CID 20665266
henicosanedinitrile
CID 87345062
tris(2-cyanoethylamino) phosphate
CID 140969106
5-diethoxyphosphorylpentanenitrile
CID 54374059
sodium 2-cyanoethyl(ethoxy)phosphinate
CID 110190928
2-cyanoethyl diethyl phosphate
CID 54310763

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile?
The IUPAC name of 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile (CID 167165668) is 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile.
What is the SMILES notation for 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile?
The canonical SMILES for 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile is N#CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCC#N.
What is the InChIKey of 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile?
The InChIKey is IMYJCCRUZDZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N5O3P3/c22-8-1-13-30(27,14-2-9-23)18-6-20-32(29,17-5-12-26)21-7-19-31(28,15-3-10-24)16-4-11-25/h1-7,13-21H2.
What are the key properties of 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile?
3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile has a molecular weight of 495.44 g/mol, XLogP of 5.42, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile is sourced from PubChem (CID 167165668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).