2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole

C22H18S2Se — CID 14922924

IUPAC2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole
SMILESCC1=C(C)SC(=C2C=C(c3ccccc3)[Se]C(c3ccccc3)=C2)S1
InChIInChI=1S/C22H18S2Se/c1-15-16(2)24-22(23-15)19-13-20(17-9-5-3-6-10-17)25-21(14-19)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyVSUCFEIFXSAJLE-UHFFFAOYSA-N
MW425.48 g/mol
LogP6.73
Rot. Bonds2

About 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole

2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole (PubChem CID 14922924) has the molecular formula C22H18S2Se and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole.

Molecular Properties

Compound Name2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole
PubChem CID14922924
Molecular FormulaC22H18S2Se
Molecular Weight425.48 g/mol
Exact Mass426.00
IUPAC Name2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole
SMILESCC1=C(C)SC(=C2C=C(c3ccccc3)[Se]C(c3ccccc3)=C2)S1
InChIInChI=1S/C22H18S2Se/c1-15-16(2)24-22(23-15)19-13-20(17-9-5-3-6-10-17)25-21(14-19)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyVSUCFEIFXSAJLE-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 18366440
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CID 123859615
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CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
4,5-dimethyl-2-[10-(4-methyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole
CID 15417471
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
titanium(2+);toluene
CID 22023820
benzene;1,1'-biphenyl;ethane
CID 158550617
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole?
The IUPAC name of 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole (CID 14922924) is 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole.
What is the SMILES notation for 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole?
The canonical SMILES for 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole is CC1=C(C)SC(=C2C=C(c3ccccc3)[Se]C(c3ccccc3)=C2)S1.
What is the InChIKey of 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole?
The InChIKey is VSUCFEIFXSAJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S2Se/c1-15-16(2)24-22(23-15)19-13-20(17-9-5-3-6-10-17)25-21(14-19)18-11-7-4-8-12-18/h3-14H,1-2H3.
What are the key properties of 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole?
2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole has a molecular weight of 425.48 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diphenylselenopyran-4-ylidene)-4,5-dimethyl-1,3-dithiole is sourced from PubChem (CID 14922924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).