[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane

C52H48S2Si — CID 168793188

IUPAC[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2Sc2c(-c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc5c4Sc4ccccc4C5(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc3C(C)(C)C)cccc21
InChIInChI=1S/C52H48S2Si/c1-50(2,3)40-33-32-37(34-39(40)38-24-18-27-43-48(38)53-45-29-16-14-25-41(45)51(43,4)5)55(35-20-10-8-11-21-35,36-22-12-9-13-23-36)47-31-19-28-44-49(47)54-46-30-17-15-26-42(46)52(44,6)7/h8-34H,1-7H3/i4D3,5D3,6D3,7D3
InChIKeyWBNFRXQZOQJIRJ-MSOQIZQKSA-N
MW777.25 g/mol
LogP11.61
Rot. Bonds9

About [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane

[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane (PubChem CID 168793188) has the molecular formula C52H48S2Si and a molecular weight of 777.25 g/mol. Its IUPAC name is [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane.

Molecular Properties

Compound Name[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane
PubChem CID168793188
Molecular FormulaC52H48S2Si
Molecular Weight777.25 g/mol
Exact Mass776.37
IUPAC Name[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2Sc2c(-c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc5c4Sc4ccccc4C5(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc3C(C)(C)C)cccc21
InChIInChI=1S/C52H48S2Si/c1-50(2,3)40-33-32-37(34-39(40)38-24-18-27-43-48(38)53-45-29-16-14-25-41(45)51(43,4)5)55(35-20-10-8-11-21-35,36-22-12-9-13-23-36)47-31-19-28-44-49(47)54-46-30-17-15-26-42(46)52(44,6)7/h8-34H,1-7H3/i4D3,5D3,6D3,7D3
InChIKeyWBNFRXQZOQJIRJ-MSOQIZQKSA-N
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(9,9-dimethylacridin-10-yl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-diphenylsilane
CID 140831743
bis[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;bis(4-tert-butyl-3-thianthren-1-ylphenyl)-diphenylsilane;3-tert-butyl-4-[3-[5-(3-tert-butyl-9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]-9,9-dimethylxanthene
CID 157157714
[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)silane
CID 140937397
bis(4-tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-diphenylsilane;bis[4-tert-butyl-3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;1-[4-[4-thianthren-1-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]thianthrene
CID 158745587
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane
CID 161076651
[3-[3,6-bis(1-deuteriocyclopentyl)-9,9-dimethylthioxanthen-4-yl]phenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane;[4-tert-butyl-3-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-methyl-phenylsilane;[4-tert-butyl-3-(9,9-dimethylthioxanthen-4-yl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-methyl-phenylsilane;[4-(1-deuteriocyclopentyl)-3-(9,9-dimethylthioxanthen-4-yl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-methyl-phenylsilane
CID 159277609
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane
CID 168793247
[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
CID 140920051
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-dimethylbenzo[b][1,4]benzothiasilin-8-yl]benzimidazolo[1,2-a]benzimidazole;5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-8-yl]benzimidazolo[1,2-a]benzimidazole;5-[7-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylthioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[7-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-dimethylsilane;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane
CID 159221313
bis[4-tert-butyl-3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane;bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]-4-(trideuteriomethyl)phenyl]-diphenylsilane;[4-tert-butyl-3-[6-(1,1-dideuterioethyl)-9,9-dimethyl-3-(trideuteriomethyl)xanthen-4-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane;[4-(1-deuteriocyclopentyl)-3-[6-(1,1-dideuterioethyl)-9,9-dimethyl-3-(trideuteriomethyl)xanthen-4-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 159385068

Frequently Asked Questions

What is the IUPAC name of [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane?
The IUPAC name of [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane (CID 168793188) is [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane.
What is the SMILES notation for [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane?
The canonical SMILES for [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2Sc2c(-c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc5c4Sc4ccccc4C5(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc3C(C)(C)C)cccc21.
What is the InChIKey of [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane?
The InChIKey is WBNFRXQZOQJIRJ-MSOQIZQKSA-N. The full InChI is InChI=1S/C52H48S2Si/c1-50(2,3)40-33-32-37(34-39(40)38-24-18-27-43-48(38)53-45-29-16-14-25-41(45)51(43,4)5)55(35-20-10-8-11-21-35,36-22-12-9-13-23-36)47-31-19-28-44-49(47)54-46-30-17-15-26-42(46)52(44,6)7/h8-34H,1-7H3/i4D3,5D3,6D3,7D3.
What are the key properties of [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane?
[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane has a molecular weight of 777.25 g/mol, XLogP of 11.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane is sourced from PubChem (CID 168793188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).