1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine

C44H40O2SSi — CID 140937389

IUPAC1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc(-c3cccc4c3Sc3ccccc3C4(C)C)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1[Si](C)(C)O2
InChIInChI=1S/C44H40O2SSi/c1-27-25-26-32(29(3)41(27)34-18-14-22-38-42(34)45-37-21-9-11-24-40(37)48(6,7)46-38)30-15-12-16-31(28(30)2)33-17-13-20-36-43(33)47-39-23-10-8-19-35(39)44(36,4)5/h8-26H,1-7H3/i1D3,2D3,3D3
InChIKeyBATFMICNLJEPLO-GQALSZNTSA-N
MW670.01 g/mol
LogP12.00
Rot. Bonds6

About 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine

1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine (PubChem CID 140937389) has the molecular formula C44H40O2SSi and a molecular weight of 670.01 g/mol. Its IUPAC name is 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine.

Molecular Properties

Compound Name1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine
PubChem CID140937389
Molecular FormulaC44H40O2SSi
Molecular Weight670.01 g/mol
Exact Mass669.31
IUPAC Name1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc(-c3cccc4c3Sc3ccccc3C4(C)C)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1[Si](C)(C)O2
InChIInChI=1S/C44H40O2SSi/c1-27-25-26-32(29(3)41(27)34-18-14-22-38-42(34)45-37-21-9-11-24-40(37)48(6,7)46-38)30-15-12-16-31(28(30)2)33-17-13-20-36-43(33)47-39-23-10-8-19-35(39)44(36,4)5/h8-26H,1-7H3/i1D3,2D3,3D3
InChIKeyBATFMICNLJEPLO-GQALSZNTSA-N
XLogP12.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.01
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fluoromethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-propan-2-ylbenzene;1-methyl-5-propan-2-yl-2,3-bis(trifluoromethoxy)benzene;methyl-(4-propan-2-ylphenyl)-bis(trifluoromethyl)silane;4-propan-2-yl-1,2-bis(trifluoromethoxy)benzene;4-propan-2-yl-1,2-bis(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 159933397
1,9-dimethyl-9bH-phenalene;1,8-dimethylnaphthalene;1-(2,3-dimethylphenyl)-2,3-dimethylbenzene;hexane;methane;1-methoxy-3-(3-methoxy-2-methylphenyl)-2-methylbenzene;2-methyl-1-(2-methylanthracen-1-yl)anthracene;2-methyl-1-(2-methyl-9bH-phenalen-1-yl)-9bH-phenalene;2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;1-methyl-2-(2-methylphenoxy)benzene;1-methyl-2-(2-methylphenyl)benzene;2-methyl-1-(2-methylphenyl)naphthalene;1-methyl-2-(2-methylphenyl)sulfanylbenzene;2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene;bis(1,3,6,8-tetramethylnaphthalene);bis(1,2,4-trimethyl-3-(2,3,6-trimethylphenyl)benzene);trimethyl(2-trimethylsilylethyl)silane
CID 162270318
2-(5,8,8-Trimethyl-5-phenylindeno[2,1-c]thioxanthen-10-yl)dibenzo-p-dioxin
CID 118081226
5,5,8,8-Tetramethyl-10-[4-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzothiasilin-1-yl)phenyl]fluoreno[4,3-b][1,4]benzoxasiline
CID 123420235
5,5,8,8-Tetramethyl-10-[3-(5,5,8,8-tetramethylfluoreno[5,6-b][1,4]benzothiasilin-10-yl)phenyl]fluoreno[4,3-b][1,4]benzoxasiline
CID 123425641
8,8-Dimethyl-5,5-diphenyl-10-[3-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)phenyl]fluoreno[4,3-b][1,4]benzoxasiline
CID 123670138
5,5,8,8-Tetramethyl-11-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)fluoreno[4,3-b][1,4]benzoxasiline
CID 123875626
5,5,8,8-Tetramethyl-11-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzothiasilin-1-yl)indeno[2,1-c]xanthene
CID 123937837
1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]dibenzo-p-dioxin
CID 129224035
1-(5-Triphenylen-2-ylthiophen-2-yl)dibenzo-p-dioxin
CID 129224041
5,5,8,8-Tetramethyl-10-(5,5,8,8-tetramethylfluoreno[5,6-b][1,4]benzothiasilin-10-yl)fluoreno[4,3-b][1,4]benzoxasiline
CID 140674453
8,8-Dimethyl-5,5-diphenyl-10-[3-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzothiasilin-1-yl)phenyl]indeno[2,1-c]xanthene
CID 140721958

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine?
The IUPAC name of 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine (CID 140937389) is 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine.
What is the SMILES notation for 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine?
The canonical SMILES for 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine is [2H]C([2H])([2H])c1ccc(-c2cccc(-c3cccc4c3Sc3ccccc3C4(C)C)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1[Si](C)(C)O2.
What is the InChIKey of 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine?
The InChIKey is BATFMICNLJEPLO-GQALSZNTSA-N. The full InChI is InChI=1S/C44H40O2SSi/c1-27-25-26-32(29(3)41(27)34-18-14-22-38-42(34)45-37-21-9-11-24-40(37)48(6,7)46-38)30-15-12-16-31(28(30)2)33-17-13-20-36-43(33)47-39-23-10-8-19-35(39)44(36,4)5/h8-26H,1-7H3/i1D3,2D3,3D3.
What are the key properties of 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine?
1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine has a molecular weight of 670.01 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[c][1,5,2]benzodioxasilepine is sourced from PubChem (CID 140937389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).