5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione

C22H15NO2S2Se2Si — CID 140821928

IUPAC5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione
SMILESC[Si]1(C)c2ccsc2N(c2ccc(C=C3C(=O)c4c[se]cc4C3=O)[se]2)c2sccc21
InChIInChI=1S/C22H15NO2S2Se2Si/c1-30(2)16-5-7-26-21(16)23(22-17(30)6-8-27-22)18-4-3-12(29-18)9-13-19(24)14-10-28-11-15(14)20(13)25/h3-11H,1-2H3
InChIKeyQVKGPKZWDHHEJZ-UHFFFAOYSA-N
MW575.51 g/mol
LogP3.99
Rot. Bonds2

About 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione

5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione (PubChem CID 140821928) has the molecular formula C22H15NO2S2Se2Si and a molecular weight of 575.51 g/mol. Its IUPAC name is 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione.

Molecular Properties

Compound Name5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione
PubChem CID140821928
Molecular FormulaC22H15NO2S2Se2Si
Molecular Weight575.51 g/mol
Exact Mass576.86
IUPAC Name5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione
SMILESC[Si]1(C)c2ccsc2N(c2ccc(C=C3C(=O)c4c[se]cc4C3=O)[se]2)c2sccc21
InChIInChI=1S/C22H15NO2S2Se2Si/c1-30(2)16-5-7-26-21(16)23(22-17(30)6-8-27-22)18-4-3-12(29-18)9-13-19(24)14-10-28-11-15(14)20(13)25/h3-11H,1-2H3
InChIKeyQVKGPKZWDHHEJZ-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione?
The IUPAC name of 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione (CID 140821928) is 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione.
What is the SMILES notation for 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione?
The canonical SMILES for 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione is C[Si]1(C)c2ccsc2N(c2ccc(C=C3C(=O)c4c[se]cc4C3=O)[se]2)c2sccc21.
What is the InChIKey of 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione?
The InChIKey is QVKGPKZWDHHEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2S2Se2Si/c1-30(2)16-5-7-26-21(16)23(22-17(30)6-8-27-22)18-4-3-12(29-18)9-13-19(24)14-10-28-11-15(14)20(13)25/h3-11H,1-2H3.
What are the key properties of 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione?
5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione has a molecular weight of 575.51 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione is sourced from PubChem (CID 140821928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).