3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile

C43H32N2O2P2 — CID 101017061

IUPAC3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
SMILESN#CC(C(=O)CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H32N2O2P2/c44-32-42(48(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)40(46)31-41(47)43(33-45)49(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30H,31H2
InChIKeyMYDBYHSRKMQHFK-UHFFFAOYSA-N
MW670.69 g/mol
LogP5.89
Rot. Bonds10

About 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile

3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile (PubChem CID 101017061) has the molecular formula C43H32N2O2P2 and a molecular weight of 670.69 g/mol. Its IUPAC name is 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile.

Molecular Properties

Compound Name3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
PubChem CID101017061
Molecular FormulaC43H32N2O2P2
Molecular Weight670.69 g/mol
Exact Mass670.19
IUPAC Name3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
SMILESN#CC(C(=O)CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H32N2O2P2/c44-32-42(48(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)40(46)31-41(47)43(33-45)49(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30H,31H2
InChIKeyMYDBYHSRKMQHFK-UHFFFAOYSA-N
XLogP5.89
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 135193895
2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
CID 91061358
3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 142731532
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
CID 142700214
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
[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid
CID 87987500
3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 122517879
[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid
CID 87987989
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate
CID 142212382
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile?
The IUPAC name of 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile (CID 101017061) is 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile.
What is the SMILES notation for 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile?
The canonical SMILES for 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile is N#CC(C(=O)CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile?
The InChIKey is MYDBYHSRKMQHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O2P2/c44-32-42(48(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)40(46)31-41(47)43(33-45)49(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30H,31H2.
What are the key properties of 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile?
3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile has a molecular weight of 670.69 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile is sourced from PubChem (CID 101017061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).