1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol

C53H50N6O5S2 — CID 23516610

About 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol

1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol (PubChem CID 23516610) has the molecular formula C53H50N6O5S2 and a molecular weight of 915.15 g/mol. Its IUPAC name is 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
• PubChem CID: 23516610
• Molecular Formula: C53H50N6O5S2
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.33
• IUPAC Name: 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
• SMILES: OC(CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
• InChI: InChI=1S/C53H50N6O5S2/c60-43(37-65-31-29-61-25-27-63-44-17-13-39(14-18-44)41-33-50(46-9-1-5-21-54-46)58-51(34-41)47-10-2-6-22-55-47)38-66-32-30-62-26-28-64-45-19-15-40(16-20-45)42-35-52(48-11-3-7-23-56-48)59-53(36-42)49-12-4-8-24-57-49/h1-24,33-36,43,60H,25-32,37-38H2
• InChIKey: PCHXDQDGDUDQIJ-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 134.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?

The IUPAC name of 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol (CID 23516610) is 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol.

What is the SMILES notation for 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?

The canonical SMILES for 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol is OC(CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.

What is the InChIKey of 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?

The InChIKey is PCHXDQDGDUDQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N6O5S2/c60-43(37-65-31-29-61-25-27-63-44-17-13-39(14-18-44)41-33-50(46-9-1-5-21-54-46)58-51(34-41)47-10-2-6-22-55-47)38-66-32-30-62-26-28-64-45-19-15-40(16-20-45)42-35-52(48-11-3-7-23-56-48)59-53(36-42)49-12-4-8-24-57-49/h1-24,33-36,43,60H,25-32,37-38H2.

What are the key properties of 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?

1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol has a molecular weight of 915.15 g/mol, XLogP of 10.38, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 23516610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).