3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C54H71FI2N12OS26Si — CID 159388308

About 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 159388308) has the molecular formula C54H71FI2N12OS26Si and a molecular weight of 2038.88 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 159388308
• Molecular Formula: C54H71FI2N12OS26Si
• Molecular Weight: 2038.88 g/mol
• Exact Mass: 2035.65
• IUPAC Name: 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: C#Cc1ccc(N2C3CCC2CN(C2COC2)C3)nc1.C1CC2CNCC1N2.C[Si](C)(C)C#Cc1ccc(N2C3CCC2CNC3)nc1.Fc1ccc(I)cn1.Ic1ccc(N2C3CCC2CNC3)nc1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C16H19N3O.C16H23N3Si.C11H14IN3.C6H12N2.C5H3FIN.S26/c1-2-12-3-6-16(17-7-12)19-13-4-5-14(19)9-18(8-13)15-10-20-11-15;1-20(2,3)9-8-13-4-7-16(18-10-13)19-14-5-6-15(19)12-17-11-14;12-8-1-4-11(14-5-8)15-9-2-3-10(15)7-13-6-9;1-2-6-4-7-3-5(1)8-6;6-5-2-1-4(7)3-8-5;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,3,6-7,13-15H,4-5,8-11H2;4,7,10,14-15,17H,5-6,11-12H2,1-3H3;1,4-5,9-10,13H,2-3,6-7H2;5-8H,1-4H2;1-3H
• InChIKey: LLUBLUYGNVPRQD-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 121.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.88
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 159388308) is 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is C#Cc1ccc(N2C3CCC2CN(C2COC2)C3)nc1.C1CC2CNCC1N2.C[Si](C)(C)C#Cc1ccc(N2C3CCC2CNC3)nc1.Fc1ccc(I)cn1.Ic1ccc(N2C3CCC2CNC3)nc1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is LLUBLUYGNVPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.C16H23N3Si.C11H14IN3.C6H12N2.C5H3FIN.S26/c1-2-12-3-6-16(17-7-12)19-13-4-5-14(19)9-18(8-13)15-10-20-11-15;1-20(2,3)9-8-13-4-7-16(18-10-13)19-14-5-6-15(19)12-17-11-14;12-8-1-4-11(14-5-8)15-9-2-3-10(15)7-13-6-9;1-2-6-4-7-3-5(1)8-6;6-5-2-1-4(7)3-8-5;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,3,6-7,13-15H,4-5,8-11H2;4,7,10,14-15,17H,5-6,11-12H2,1-3H3;1,4-5,9-10,13H,2-3,6-7H2;5-8H,1-4H2;1-3H;.

What are the key properties of 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 2038.88 g/mol, XLogP of 6.47, 4 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-diazabicyclo[3.2.1]octane;2-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethynyl-trimethylsilane;8-(5-ethynyl-2-pyridinyl)-3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;8-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 159388308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).