[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

C50H42N2S2Si — CID 140937397

IUPAC[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
SMILES[2H]C([2H])([2H])c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1-c1cccc2c1sc1nc3ccccc3n12
InChIInChI=1S/C50H42N2S2Si/c1-33-30-31-36(32-38(33)37-22-16-27-43-46(37)54-48-51-41-25-13-14-26-42(41)52(43)48)55(34-18-8-6-9-19-34,35-20-10-7-11-21-35)45-29-17-24-40-47(45)53-44-28-15-12-23-39(44)49(2,3)50(40,4)5/h6-32H,1-5H3/i1D3
InChIKeyDXHBDNYHYOEMAW-FIBGUPNXSA-N
MW766.14 g/mol
LogP10.78
Rot. Bonds6

About [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

[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 (PubChem CID 140937397) has the molecular formula C50H42N2S2Si and a molecular weight of 766.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140937397
Molecular FormulaC50H42N2S2Si
Molecular Weight766.14 g/mol
Exact Mass765.27
IUPAC Name[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
SMILES[2H]C([2H])([2H])c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1-c1cccc2c1sc1nc3ccccc3n12
InChIInChI=1S/C50H42N2S2Si/c1-33-30-31-36(32-38(33)37-22-16-27-43-46(37)54-48-51-41-25-13-14-26-42(41)52(43)48)55(34-18-8-6-9-19-34,35-20-10-7-11-21-35)45-29-17-24-40-47(45)53-44-28-15-12-23-39(44)49(2,3)50(40,4)5/h6-32H,1-5H3/i1D3
InChIKeyDXHBDNYHYOEMAW-FIBGUPNXSA-N
XLogP10.78
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.14
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane
CID 161076651
[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
[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane
CID 168793188
[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
[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
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane
CID 140937518
benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane
CID 153474082
[3-(9,9-dimethylacridin-10-yl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-diphenylsilane
CID 140831743
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
5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-methyl-1,2,4-oxadiazole
CID 126749759
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C([2H])([2H])c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1-c1cccc2c1sc1nc3ccccc3n12.
What is the InChIKey of [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?
The InChIKey is DXHBDNYHYOEMAW-FIBGUPNXSA-N. The full InChI is InChI=1S/C50H42N2S2Si/c1-33-30-31-36(32-38(33)37-22-16-27-43-46(37)54-48-51-41-25-13-14-26-42(41)52(43)48)55(34-18-8-6-9-19-34,35-20-10-7-11-21-35)45-29-17-24-40-47(45)53-44-28-15-12-23-39(44)49(2,3)50(40,4)5/h6-32H,1-5H3/i1D3.
What are the key properties of [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?
[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 has a molecular weight of 766.14 g/mol, XLogP of 10.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).