2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium

C39H36N5O2Re- — CID 58621410

About 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium

2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium (PubChem CID 58621410) has the molecular formula C39H36N5O2Re- and a molecular weight of 792.96 g/mol. Its IUPAC name is 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium.

Molecular Properties

• Compound Name: 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium
• PubChem CID: 58621410
• Molecular Formula: C39H36N5O2Re-
• Molecular Weight: 792.96 g/mol
• Exact Mass: 793.24
• IUPAC Name: 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium
• SMILES: [Re].[c-]1c(-c2ccccn2)cccc1-c1ncccc1OCCCCCCCCOc1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C39H36N5O2.Re/c1(3-9-26-45-32-21-22-35(43-29-32)37-19-12-18-36(44-37)34-17-6-8-24-41-34)2-4-10-27-46-38-20-13-25-42-39(38)31-15-11-14-30(28-31)33-16-5-7-23-40-33;/h5-8,11-25,29H,1-4,9-10,26-27H2;/q-1
• InChIKey: ROLMLXXDCRZXPY-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 82.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium?

The IUPAC name of 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium (CID 58621410) is 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium.

What is the SMILES notation for 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium?

The canonical SMILES for 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium is [Re].[c-]1c(-c2ccccn2)cccc1-c1ncccc1OCCCCCCCCOc1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium?

The InChIKey is ROLMLXXDCRZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N5O2.Re/c1(3-9-26-45-32-21-22-35(43-29-32)37-19-12-18-36(44-37)34-17-6-8-24-41-34)2-4-10-27-46-38-20-13-25-42-39(38)31-15-11-14-30(28-31)33-16-5-7-23-40-33;/h5-8,11-25,29H,1-4,9-10,26-27H2;/q-1;.

What are the key properties of 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium?

2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium has a molecular weight of 792.96 g/mol, XLogP of 8.93, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-yl-6-[5-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]-2-pyridinyl]pyridine;rhenium is sourced from PubChem (CID 58621410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).