(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H23N3O2SSeSi — CID 164809206

IUPAC(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N3c4ccccc4[Si]4(CCCC4)c4ccccc43)[se]2)C(=O)NC1=S
InChIInChI=1S/C26H23N3O2SSeSi/c1-28-25(31)18(24(30)27-26(28)32)16-17-12-13-23(33-17)29-19-8-2-4-10-21(19)34(14-6-7-15-34)22-11-5-3-9-20(22)29/h2-5,8-13,16H,6-7,14-15H2,1H3,(H,27,30,32)/b18-16+
InChIKeyATHAXNFJTNMHTF-FBMGVBCBSA-N
MW548.60 g/mol
LogP3.14
Rot. Bonds2

About (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 164809206) has the molecular formula C26H23N3O2SSeSi and a molecular weight of 548.60 g/mol. Its IUPAC name is (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID164809206
Molecular FormulaC26H23N3O2SSeSi
Molecular Weight548.60 g/mol
Exact Mass549.04
IUPAC Name(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N3c4ccccc4[Si]4(CCCC4)c4ccccc43)[se]2)C(=O)NC1=S
InChIInChI=1S/C26H23N3O2SSeSi/c1-28-25(31)18(24(30)27-26(28)32)16-17-12-13-23(33-17)29-19-8-2-4-10-21(19)34(14-6-7-15-34)22-11-5-3-9-20(22)29/h2-5,8-13,16H,6-7,14-15H2,1H3,(H,27,30,32)/b18-16+
InChIKeyATHAXNFJTNMHTF-FBMGVBCBSA-N
XLogP3.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 164809187
5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140963339
(5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione
CID 167162994
10,10-dimethyl-5H-benzo[b][1,4]benzazasiline;5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophene-2-carbaldehyde;5-[[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;10,10-dimethyl-5-selenophen-2-ylbenzo[b][1,4]benzazasiline;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;selenophene
CID 161182252
5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2929860
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 45042662
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
(5E)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209367
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71452171

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 164809206) is (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2ccc(N3c4ccccc4[Si]4(CCCC4)c4ccccc43)[se]2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ATHAXNFJTNMHTF-FBMGVBCBSA-N. The full InChI is InChI=1S/C26H23N3O2SSeSi/c1-28-25(31)18(24(30)27-26(28)32)16-17-12-13-23(33-17)29-19-8-2-4-10-21(19)34(14-6-7-15-34)22-11-5-3-9-20(22)29/h2-5,8-13,16H,6-7,14-15H2,1H3,(H,27,30,32)/b18-16+.
What are the key properties of (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 548.60 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 164809206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).