2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile

C28H18N3P — CID 139090481

IUPAC2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C28H18N3P/c29-19-23(20-30)28(21-31)22-16-17-27(18-22)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-18H
InChIKeyCBAUDYKEEYEBRM-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.52
Rot. Bonds4

About 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile

2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 139090481) has the molecular formula C28H18N3P and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile
PubChem CID139090481
Molecular FormulaC28H18N3P
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C28H18N3P/c29-19-23(20-30)28(21-31)22-16-17-27(18-22)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-18H
InChIKeyCBAUDYKEEYEBRM-UHFFFAOYSA-N
XLogP4.52
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(triphenyl-λ5-phosphanylidene)cyclohexa-2,5-dien-1-ylidene]acetamide
CID 126419240
2-trimethylsilyl-2-(triphenyl-lambda5-phosphanylidene)acetonitrile
CID 11199639
2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
CID 91181547
(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile
CID 6379081
2-[2-(diphenyl-λ5-phosphanylidyne)-1-phenylethylidene]propanedinitrile
CID 174368817
CID 50986602
CID 50986602
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
2-(1,2-diphenylprop-2-enylidene)propanedinitrile
CID 100995628
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
CID 19778983
2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
CID 10977339

Frequently Asked Questions

What is the IUPAC name of 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile (CID 139090481) is 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1.
What is the InChIKey of 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is CBAUDYKEEYEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N3P/c29-19-23(20-30)28(21-31)22-16-17-27(18-22)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-18H.
What are the key properties of 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile?
2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 427.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 139090481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).