3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile

C30H24NOP — CID 142700214

IUPAC3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
SMILESCC(=CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24NOP/c1-24(25-14-6-2-7-15-25)22-29(32)30(23-31)33(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22H,1H3
InChIKeyGALUJLGTPXUWKR-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.35
Rot. Bonds6

About 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile

3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile (PubChem CID 142700214) has the molecular formula C30H24NOP and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile.

Molecular Properties

Compound Name3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
PubChem CID142700214
Molecular FormulaC30H24NOP
Molecular Weight445.50 g/mol
Exact Mass445.16
IUPAC Name3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
SMILESCC(=CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24NOP/c1-24(25-14-6-2-7-15-25)22-29(32)30(23-31)33(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22H,1H3
InChIKeyGALUJLGTPXUWKR-UHFFFAOYSA-N
XLogP5.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
CID 91061358
3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
3-phenylbut-2-enoate
CID 6995278
4-phenylpent-3-en-2-one
CID 594380
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 135193895
ethane;4-phenylpent-3-en-2-one
CID 123324566
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
4-oxo-2-phenylpent-2-enenitrile
CID 91279412
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
(Z)-4-methyl-2-[(E)-2-phenylprop-1-enyl]pent-2-enenitrile
CID 100960930
methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 98167913
methyl 5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 117070657

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile?
The IUPAC name of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile (CID 142700214) is 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile.
What is the SMILES notation for 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile?
The canonical SMILES for 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile is CC(=CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile?
The InChIKey is GALUJLGTPXUWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24NOP/c1-24(25-14-6-2-7-15-25)22-29(32)30(23-31)33(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22H,1H3.
What are the key properties of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile?
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile has a molecular weight of 445.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile is sourced from PubChem (CID 142700214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).