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

C61H50N2OSSi — CID 167413449

About 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

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 (PubChem CID 167413449) has the molecular formula C61H50N2OSSi and a molecular weight of 895.29 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167413449
• Molecular Formula: C61H50N2OSSi
• Molecular Weight: 895.29 g/mol
• Exact Mass: 894.39
• IUPAC Name: 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
• SMILES: [2H]C1(c2cc3c(cc2-c2cccc4c2Oc2ccc(-c5c(C6([2H])CCCC6)ccc6c5sc5nc7ccccc7n56)cc2[Si]4(C([2H])([2H])[2H])C([2H])([2H])[2H])-c2ccccc2-c2ccccc2-c2ccccc2-3)CCCC1
• InChI: InChI=1S/C61H50N2OSSi/c1-66(2)56-29-15-26-47(51-36-50-46-25-12-10-23-44(46)42-21-8-7-20-41(42)43-22-9-11-24-45(43)49(50)35-48(51)38-18-5-6-19-38)59(56)64-55-33-30-39(34-57(55)66)58-40(37-16-3-4-17-37)31-32-54-60(58)65-61-62-52-27-13-14-28-53(52)63(54)61/h7-15,20-38H,3-6,16-19H2,1-2H3/b43-41-,44-42-,49-45-,50-46-/i1D3,2D3,37D,38D
• InChIKey: LJBGLKIUVHHIJN-GRUQRTEGSA-N
• XLogP: 16.26
• TPSA: 26.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.29
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C1(c2cc3c(cc2-c2cccc4c2Oc2ccc(-c5c(C6([2H])CCCC6)ccc6c5sc5nc7ccccc7n56)cc2[Si]4(C([2H])([2H])[2H])C([2H])([2H])[2H])-c2ccccc2-c2ccccc2-c2ccccc2-3)CCCC1.

What is the InChIKey of 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?

The InChIKey is LJBGLKIUVHHIJN-GRUQRTEGSA-N. The full InChI is InChI=1S/C61H50N2OSSi/c1-66(2)56-29-15-26-47(51-36-50-46-25-12-10-23-44(46)42-21-8-7-20-41(42)43-22-9-11-24-45(43)49(50)35-48(51)38-18-5-6-19-38)59(56)64-55-33-30-39(34-57(55)66)58-40(37-16-3-4-17-37)31-32-54-60(58)65-61-62-52-27-13-14-28-53(52)63(54)61/h7-15,20-38H,3-6,16-19H2,1-2H3/b43-41-,44-42-,49-45-,50-46-/i1D3,2D3,37D,38D.

What are the key properties of 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?

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 has a molecular weight of 895.29 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167413449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).