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

C25H41N5O4P4 — CID 164992986

IUPAC3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile
SMILESCCCP(=O)(CCC#N)CCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C25H41N5O4P4/c1-2-14-35(31,15-3-9-26)22-23-37(33,18-6-12-29)20-8-21-38(34,19-7-13-30)25-24-36(32,16-4-10-27)17-5-11-28/h2-8,14-25H2,1H3
InChIKeyCYVNJHJJNVVCID-UHFFFAOYSA-N
MW599.53 g/mol
LogP6.81
Rot. Bonds22

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

3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile (PubChem CID 164992986) has the molecular formula C25H41N5O4P4 and a molecular weight of 599.53 g/mol. Its IUPAC name is 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile
PubChem CID164992986
Molecular FormulaC25H41N5O4P4
Molecular Weight599.53 g/mol
Exact Mass599.21
IUPAC Name3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile
SMILESCCCP(=O)(CCC#N)CCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C25H41N5O4P4/c1-2-14-35(31,15-3-9-26)22-23-37(33,18-6-12-29)20-8-21-38(34,19-7-13-30)25-24-36(32,16-4-10-27)17-5-11-28/h2-8,14-25H2,1H3
InChIKeyCYVNJHJJNVVCID-UHFFFAOYSA-N
XLogP6.81
TPSA187.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
CID 167165668
4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
CID 167165595
3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
CID 164992982
2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
CID 88837142
CID 172720905
CID 172720905
3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165584
sodium;boranuide;1-dibutylphosphorylbutane
CID 174755503
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
dibutylphosphorylformonitrile
CID 23514201
5-diethoxyphosphorylpentanenitrile
CID 54374059

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile?
The IUPAC name of 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile (CID 164992986) is 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile.
What is the SMILES notation for 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile?
The canonical SMILES for 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile is CCCP(=O)(CCC#N)CCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCP(=O)(CCC#N)CCC#N.
What is the InChIKey of 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile?
The InChIKey is CYVNJHJJNVVCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O4P4/c1-2-14-35(31,15-3-9-26)22-23-37(33,18-6-12-29)20-8-21-38(34,19-7-13-30)25-24-36(32,16-4-10-27)17-5-11-28/h2-8,14-25H2,1H3.
What are the key properties of 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile?
3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile has a molecular weight of 599.53 g/mol, XLogP of 6.81, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile is sourced from PubChem (CID 164992986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).