3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile

C29H24NOP — CID 142700211

IUPAC3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
SMILESN#CC(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24NOP/c30-23-29(28(31)22-21-24-13-5-1-6-14-24)32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-22H2
InChIKeyUHFLQPLUJMRZMB-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.88
Rot. Bonds7

About 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile

3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile (PubChem CID 142700211) has the molecular formula C29H24NOP and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile.

Molecular Properties

Compound Name3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
PubChem CID142700211
Molecular FormulaC29H24NOP
Molecular Weight433.49 g/mol
Exact Mass433.16
IUPAC Name3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
SMILESN#CC(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24NOP/c30-23-29(28(31)22-21-24-13-5-1-6-14-24)32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-22H2
InChIKeyUHFLQPLUJMRZMB-UHFFFAOYSA-N
XLogP4.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 142731532
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 135193895
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
lanthanum;3-phenylpropanoic acid
CID 174887955
benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
CID 54286761
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
methyl 5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 117070657
methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 98167913
3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 122517879

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile?
The IUPAC name of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile (CID 142700211) is 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile.
What is the SMILES notation for 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile?
The canonical SMILES for 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile is N#CC(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile?
The InChIKey is UHFLQPLUJMRZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NOP/c30-23-29(28(31)22-21-24-13-5-1-6-14-24)32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-22H2.
What are the key properties of 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile?
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile has a molecular weight of 433.49 g/mol, XLogP of 4.88, 7 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)pentanenitrile is sourced from PubChem (CID 142700211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).