2,4-bis(diphenylphosphoryl)pentanedinitrile

C29H24N2O2P2 — CID 12938779

IUPAC2,4-bis(diphenylphosphoryl)pentanedinitrile
SMILESN#CC(CC(C#N)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24N2O2P2/c30-22-28(34(32,24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-29(23-31)35(33,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29H,21H2
InChIKeyLGEYTJLPCYCFHX-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.19
Rot. Bonds8

About 2,4-bis(diphenylphosphoryl)pentanedinitrile

2,4-bis(diphenylphosphoryl)pentanedinitrile (PubChem CID 12938779) has the molecular formula C29H24N2O2P2 and a molecular weight of 494.47 g/mol. Its IUPAC name is 2,4-bis(diphenylphosphoryl)pentanedinitrile.

Molecular Properties

Compound Name2,4-bis(diphenylphosphoryl)pentanedinitrile
PubChem CID12938779
Molecular FormulaC29H24N2O2P2
Molecular Weight494.47 g/mol
Exact Mass494.13
IUPAC Name2,4-bis(diphenylphosphoryl)pentanedinitrile
SMILESN#CC(CC(C#N)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24N2O2P2/c30-22-28(34(32,24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-29(23-31)35(33,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29H,21H2
InChIKeyLGEYTJLPCYCFHX-UHFFFAOYSA-N
XLogP5.19
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.19
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 2,4-bis(diphenylphosphoryl)pentanedinitrile?
The IUPAC name of 2,4-bis(diphenylphosphoryl)pentanedinitrile (CID 12938779) is 2,4-bis(diphenylphosphoryl)pentanedinitrile.
What is the SMILES notation for 2,4-bis(diphenylphosphoryl)pentanedinitrile?
The canonical SMILES for 2,4-bis(diphenylphosphoryl)pentanedinitrile is N#CC(CC(C#N)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,4-bis(diphenylphosphoryl)pentanedinitrile?
The InChIKey is LGEYTJLPCYCFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2P2/c30-22-28(34(32,24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-29(23-31)35(33,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29H,21H2.
What are the key properties of 2,4-bis(diphenylphosphoryl)pentanedinitrile?
2,4-bis(diphenylphosphoryl)pentanedinitrile has a molecular weight of 494.47 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(diphenylphosphoryl)pentanedinitrile is sourced from PubChem (CID 12938779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).