5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole

C134H117N7O2S3Si2 — CID 162138232

About 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole

5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 162138232) has the molecular formula C134H117N7O2S3Si2 and a molecular weight of 2038.00 g/mol. Its IUPAC name is 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

• Compound Name: 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
• PubChem CID: 162138232
• Molecular Formula: C134H117N7O2S3Si2
• Molecular Weight: 2038.00 g/mol
• Exact Mass: 2035.97
• IUPAC Name: 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2[Si]3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ccccc2[Si]3(C)C)cc1-c1cc(-c2c(C([2H])([2H])C)ccc3c2oc2nc4ccccc4n23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Sc2ccccc2C3(C)C)cc1-c1cc(-c2c(C([2H])([2H])C)ccc3c2sc2nc4ccccc4n23)ccc1C([2H])([2H])[2H]
• InChI: InChI=1S/C45H41N3SSi.C45H38N2S2.C44H38N2O2Si/c1-28-20-22-30(42-34(45(3,4)5)24-25-41-43(42)49-39-18-12-13-19-40(39)50(41,6)7)26-32(28)33-27-31(23-21-29(33)2)47-37-16-10-11-17-38(37)48-36-15-9-8-14-35(36)46-44(47)48;1-7-29-21-23-38-43(49-44-46-36-13-9-10-14-37(36)47(38)44)41(29)31-20-17-27(3)33(25-31)32-24-30(19-16-26(32)2)40-28(4)18-22-35-42(40)48-39-15-11-8-12-34(39)45(35,5)6;1-7-29-21-22-36-42(48-44-45-34-12-8-9-13-35(34)46(36)44)41(29)31-20-17-27(3)33(25-31)32-24-30(19-16-26(32)2)40-28(4)18-23-39-43(40)47-37-14-10-11-15-38(37)49(39,5)6/h8-27H,1-7H3;2*8-25H,7H2,1-6H3/i1D3,2D3;2*2D3,3D3,4D3,7D2
• InChIKey: ZJONXISACWUACM-MWKYDTNSSA-N
• XLogP: 34.60
• TPSA: 79.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.00
LogP ≤ 5	34.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?

The IUPAC name of 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 162138232) is 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.

What is the SMILES notation for 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?

The canonical SMILES for 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole is [2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2[Si]3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ccccc2[Si]3(C)C)cc1-c1cc(-c2c(C([2H])([2H])C)ccc3c2oc2nc4ccccc4n23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Sc2ccccc2C3(C)C)cc1-c1cc(-c2c(C([2H])([2H])C)ccc3c2sc2nc4ccccc4n23)ccc1C([2H])([2H])[2H].

What is the InChIKey of 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?

The InChIKey is ZJONXISACWUACM-MWKYDTNSSA-N. The full InChI is InChI=1S/C45H41N3SSi.C45H38N2S2.C44H38N2O2Si/c1-28-20-22-30(42-34(45(3,4)5)24-25-41-43(42)49-39-18-12-13-19-40(39)50(41,6)7)26-32(28)33-27-31(23-21-29(33)2)47-37-16-10-11-17-38(37)48-36-15-9-8-14-35(36)46-44(47)48;1-7-29-21-23-38-43(49-44-46-36-13-9-10-14-37(36)47(38)44)41(29)31-20-17-27(3)33(25-31)32-24-30(19-16-26(32)2)40-28(4)18-22-35-42(40)48-39-15-11-8-12-34(39)45(35,5)6;1-7-29-21-22-36-42(48-44-45-34-12-8-9-13-35(34)46(36)44)41(29)31-20-17-27(3)33(25-31)32-24-30(19-16-26(32)2)40-28(4)18-23-39-43(40)47-37-14-10-11-15-38(37)49(39,5)6/h8-27H,1-7H3;2*8-25H,7H2,1-6H3/i1D3,2D3;2*2D3,3D3,4D3,7D2.

What are the key properties of 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?

5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 2038.00 g/mol, XLogP of 34.60, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 162138232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).