8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole

C54H54N2OSSi — CID 140937424

IUPAC8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C3([2H])CCCC3)ccc3c2Oc2ccccc2[Si](C)(C)C3(C)C)cc1-c1cc(-c2c(C3([2H])CCCC3)ccc3c2nc2sc4ccccc4n23)ccc1C([2H])([2H])[2H]
InChIInChI=1S/C54H54N2OSSi/c1-33-23-25-37(49-39(35-15-7-8-16-35)28-30-45-51(49)55-53-56(45)44-19-11-13-21-47(44)58-53)31-41(33)42-32-38(26-24-34(42)2)50-40(36-17-9-10-18-36)27-29-43-52(50)57-46-20-12-14-22-48(46)59(5,6)54(43,3)4/h11-14,19-32,35-36H,7-10,15-18H2,1-6H3/i1D3,2D3,35D,36D
InChIKeyNUIDCXDRMBYWKX-NWVVIFTHSA-N
MW815.24 g/mol
LogP15.17
Rot. Bonds7

About 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole

8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 140937424) has the molecular formula C54H54N2OSSi and a molecular weight of 815.24 g/mol. Its IUPAC name is 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID140937424
Molecular FormulaC54H54N2OSSi
Molecular Weight815.24 g/mol
Exact Mass814.42
IUPAC Name8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C3([2H])CCCC3)ccc3c2Oc2ccccc2[Si](C)(C)C3(C)C)cc1-c1cc(-c2c(C3([2H])CCCC3)ccc3c2nc2sc4ccccc4n23)ccc1C([2H])([2H])[2H]
InChIInChI=1S/C54H54N2OSSi/c1-33-23-25-37(49-39(35-15-7-8-16-35)28-30-45-51(49)55-53-56(45)44-19-11-13-21-47(44)58-53)31-41(33)42-32-38(26-24-34(42)2)50-40(36-17-9-10-18-36)27-29-43-52(50)57-46-20-12-14-22-48(46)59(5,6)54(43,3)4/h11-14,19-32,35-36H,7-10,15-18H2,1-6H3/i1D3,2D3,35D,36D
InChIKeyNUIDCXDRMBYWKX-NWVVIFTHSA-N
XLogP15.17
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.24
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole with MolForge

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Related Compounds

8-(1,1-dideuterioethyl)-7-[5,5,6,6-tetramethyl-10-tetraphenylen-2-yl-2,9-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilepin-8-yl]benzimidazolo[2,1-b][1,3]benzothiazole;8-(1,1-dideuterioethyl)-7-[5,5,6,6-tetramethyl-1-tetraphenylen-2-yl-2,9-bis(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole;5,5,6,6-tetramethyl-11-[4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-3'-yl]benzo[b][1]benzazepine
CID 160662923
3-(1-deuteriocyclopentyl)-4-[6-[3-(1-deuteriocyclopentyl)tetraphenylen-2-yl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 167413449
8-methyl-7-[4-(2,4,5-triphenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 140947817
4-[3-[6-[3,9-dimethyl-9-(trideuteriomethyl)xanthen-4-yl]-3-(trideuteriomethyl)-2-pyridinyl]-4-(trideuteriomethyl)phenyl]-3-methylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 161368594
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;3-(1-deuteriocyclopentyl)-9,9-dimethyl-4-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene;9,9-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)xanthene;3,9,9-trimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene
CID 159548130
[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane
CID 140920086
9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 159113623
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(1-deuteriocyclopentyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(trideuteriomethyl)phenyl]-[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 158071504
bis[4-(1-deuteriocyclopentyl)-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]phenyl]-diphenylsilane
CID 159535111
10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 140947679
5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140937572
bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane
CID 168793219

Frequently Asked Questions

What is the IUPAC name of 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 140937424) is 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole is [2H]C([2H])([2H])c1ccc(-c2c(C3([2H])CCCC3)ccc3c2Oc2ccccc2[Si](C)(C)C3(C)C)cc1-c1cc(-c2c(C3([2H])CCCC3)ccc3c2nc2sc4ccccc4n23)ccc1C([2H])([2H])[2H].
What is the InChIKey of 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is NUIDCXDRMBYWKX-NWVVIFTHSA-N. The full InChI is InChI=1S/C54H54N2OSSi/c1-33-23-25-37(49-39(35-15-7-8-16-35)28-30-45-51(49)55-53-56(45)44-19-11-13-21-47(44)58-53)31-41(33)42-32-38(26-24-34(42)2)50-40(36-17-9-10-18-36)27-29-43-52(50)57-46-20-12-14-22-48(46)59(5,6)54(43,3)4/h11-14,19-32,35-36H,7-10,15-18H2,1-6H3/i1D3,2D3,35D,36D.
What are the key properties of 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 815.24 g/mol, XLogP of 15.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-deuteriocyclopentyl)-7-[3-[5-[9-(1-deuteriocyclopentyl)-5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-10-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 140937424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).