[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate

C21H20BF4N2O2PS — CID 134910882

IUPAC[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate
SMILESCCP(=O)(c1ccccc1)c1c(SC)c(C#N)c(-c2ccccc2)oc1=[NH2+].F[B-](F)(F)F
InChIInChI=1S/C21H19N2O2PS.BF4/c1-3-26(24,16-12-8-5-9-13-16)19-20(27-2)17(14-22)18(25-21(19)23)15-10-6-4-7-11-15;2-1(3,4)5/h4-13,23H,3H2,1-2H3;/q;-1/p+1
InChIKeyRPANBEQUSXWMSC-UHFFFAOYSA-O
MW482.25 g/mol
LogP3.83
Rot. Bonds5

About [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate

[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate (PubChem CID 134910882) has the molecular formula C21H20BF4N2O2PS and a molecular weight of 482.25 g/mol. Its IUPAC name is [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Name[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate
PubChem CID134910882
Molecular FormulaC21H20BF4N2O2PS
Molecular Weight482.25 g/mol
Exact Mass482.10
IUPAC Name[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate
SMILESCCP(=O)(c1ccccc1)c1c(SC)c(C#N)c(-c2ccccc2)oc1=[NH2+].F[B-](F)(F)F
InChIInChI=1S/C21H19N2O2PS.BF4/c1-3-26(24,16-12-8-5-9-13-16)19-20(27-2)17(14-22)18(25-21(19)23)15-10-6-4-7-11-15;2-1(3,4)5/h4-13,23H,3H2,1-2H3;/q;-1/p+1
InChIKeyRPANBEQUSXWMSC-UHFFFAOYSA-O
XLogP3.83
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate
CID 15833053
1,3-bis[ethyl(phenyl)phosphoryl]benzene
CID 59816903
1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 102521339
1-[ethyl-(4-phenylphenyl)phosphoryl]-2-[2-[ethyl-(4-phenylphenyl)phosphoryl]phenyl]benzene
CID 59426989
diphenylphosphorylmethyl-diethyl-methylazanium iodide
CID 44889918
3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran
CID 102102119
N-(3-cyano-4,5-diphenylfuran-2-yl)methanesulfonamide
CID 108781743
(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
CID 142264635
[ethyl(fluoro)phosphoryl]benzene
CID 23415746
6-methyl-2-phenyl-1-benzofuran-3-carbonitrile
CID 66559410
2-(1-diphenylphosphorylbutyl)propanedinitrile
CID 71423566
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate?
The IUPAC name of [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate (CID 134910882) is [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate?
The canonical SMILES for [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate is CCP(=O)(c1ccccc1)c1c(SC)c(C#N)c(-c2ccccc2)oc1=[NH2+].F[B-](F)(F)F.
What is the InChIKey of [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate?
The InChIKey is RPANBEQUSXWMSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N2O2PS.BF4/c1-3-26(24,16-12-8-5-9-13-16)19-20(27-2)17(14-22)18(25-21(19)23)15-10-6-4-7-11-15;2-1(3,4)5/h4-13,23H,3H2,1-2H3;/q;-1/p+1.
What are the key properties of [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate?
[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate has a molecular weight of 482.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 134910882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).