3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile

C24H32N4P2 — CID 88823881

IUPAC3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile
SMILESCc1c(C)c(CP(CCC#N)CCC#N)c(C)c(C)c1CP(CCC#N)CCC#N
InChIInChI=1S/C24H32N4P2/c1-19-20(2)24(18-30(15-7-11-27)16-8-12-28)22(4)21(3)23(19)17-29(13-5-9-25)14-6-10-26/h5-8,13-18H2,1-4H3
InChIKeyRHWRPRRXPXAKEG-UHFFFAOYSA-N
MW438.50 g/mol
LogP6.54
Rot. Bonds12

About 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile

3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile (PubChem CID 88823881) has the molecular formula C24H32N4P2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile
PubChem CID88823881
Molecular FormulaC24H32N4P2
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile
SMILESCc1c(C)c(CP(CCC#N)CCC#N)c(C)c(C)c1CP(CCC#N)CCC#N
InChIInChI=1S/C24H32N4P2/c1-19-20(2)24(18-30(15-7-11-27)16-8-12-28)22(4)21(3)23(19)17-29(13-5-9-25)14-6-10-26/h5-8,13-18H2,1-4H3
InChIKeyRHWRPRRXPXAKEG-UHFFFAOYSA-N
XLogP6.54
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentamethylphenylacetonitrile
CID 141915
2,3,5,6-Tetramethyl-1,4-benzenediacetonitrile
CID 292481
1,3,5-Benzenetricarbonitrile, 2,4,6-trimethyl-
CID 121055
2,3,5,6-Tetramethylterephthalonitrile
CID 11052318
3,4,5,6-Tetramethylphthalonitrile
CID 12288597
Propanenitrile, 3,3',3'',3'''-[(2,3,5,6-tetramethyl-1,4-phenylene)bis(methylenephosphinylidyne)]tetrakis-
CID 104514
2,4,6-Triethyl-1,3,5-benzenetriacetonitrile
CID 15360201
2,2',2''-(2,4,6-Trimethylbenzene-1,3,5-triyl)triacetonitrile
CID 20209694
Tetracyanoxylene
CID 58543750
2,6-Dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile
CID 102495151
2-[4-(Cyanomethyl)-2,3,5,6-tetraethylphenyl]acetonitrile
CID 85788818
3,6-Didodecylbenzene-1,2,4,5-tetracarbonitrile
CID 85876293

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile?
The IUPAC name of 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile (CID 88823881) is 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile.
What is the SMILES notation for 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile?
The canonical SMILES for 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile is Cc1c(C)c(CP(CCC#N)CCC#N)c(C)c(C)c1CP(CCC#N)CCC#N.
What is the InChIKey of 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile?
The InChIKey is RHWRPRRXPXAKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4P2/c1-19-20(2)24(18-30(15-7-11-27)16-8-12-28)22(4)21(3)23(19)17-29(13-5-9-25)14-6-10-26/h5-8,13-18H2,1-4H3.
What are the key properties of 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile?
3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile has a molecular weight of 438.50 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-cyanoethyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(2-cyanoethyl)phosphanyl]propanenitrile is sourced from PubChem (CID 88823881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).