bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane

C37H49FI2N6O3S43 — CID 159929447

IUPACbis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane
SMILESC.C.C#Cc1ccc(N2CC3CCC(C2)O3)nc1.C1CC2CNCC1O2.Fc1ccc(I)cn1.Ic1ccc(N2CC3CCC(C2)O3)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=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C13H14N2O.C11H13IN2O.C6H11NO.C5H3FIN.2CH4.S43/c1-2-10-3-6-13(14-7-10)15-8-11-4-5-12(9-15)16-11;12-8-1-4-11(13-5-8)14-6-9-2-3-10(7-14)15-9;1-2-6-4-7-3-5(1)8-6;6-5-2-1-4(7)3-8-5;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,3,6-7,11-12H,4-5,8-9H2;1,4-5,9-10H,2-3,6-7H2;5-7H,1-4H2;1-3H;2*1H4;
InChIKeyNZLJPNGGKVFDPC-UHFFFAOYSA-N
MW2277.52 g/mol
LogP6.62
Rot. Bonds2

About bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane

bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 159929447) has the molecular formula C37H49FI2N6O3S43 and a molecular weight of 2277.52 g/mol. Its IUPAC name is bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Namebis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID159929447
Molecular FormulaC37H49FI2N6O3S43
Molecular Weight2277.52 g/mol
Exact Mass2272.99
IUPAC Namebis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane
SMILESC.C.C#Cc1ccc(N2CC3CCC(C2)O3)nc1.C1CC2CNCC1O2.Fc1ccc(I)cn1.Ic1ccc(N2CC3CCC(C2)O3)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=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C13H14N2O.C11H13IN2O.C6H11NO.C5H3FIN.2CH4.S43/c1-2-10-3-6-13(14-7-10)15-8-11-4-5-12(9-15)16-11;12-8-1-4-11(13-5-8)14-6-9-2-3-10(7-14)15-9;1-2-6-4-7-3-5(1)8-6;6-5-2-1-4(7)3-8-5;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,3,6-7,11-12H,4-5,8-9H2;1,4-5,9-10H,2-3,6-7H2;5-7H,1-4H2;1-3H;2*1H4;
InChIKeyNZLJPNGGKVFDPC-UHFFFAOYSA-N
XLogP6.62
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002277.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane (CID 159929447) is bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane is C.C.C#Cc1ccc(N2CC3CCC(C2)O3)nc1.C1CC2CNCC1O2.Fc1ccc(I)cn1.Ic1ccc(N2CC3CCC(C2)O3)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=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is NZLJPNGGKVFDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C11H13IN2O.C6H11NO.C5H3FIN.2CH4.S43/c1-2-10-3-6-13(14-7-10)15-8-11-4-5-12(9-15)16-11;12-8-1-4-11(13-5-8)14-6-9-2-3-10(7-14)15-9;1-2-6-4-7-3-5(1)8-6;6-5-2-1-4(7)3-8-5;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,3,6-7,11-12H,4-5,8-9H2;1,4-5,9-10H,2-3,6-7H2;5-7H,1-4H2;1-3H;2*1H4;.
What are the key properties of bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane?
bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 2277.52 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[[[[[[[[[[[[[[[[[(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-(5-ethynyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane;methane;8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159929447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).