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

C49H42N6O5 — CID 23516635

IUPAC2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol
SMILESOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C49H42N6O5/c56-33-41(60-28-27-59-40-19-15-36(16-20-40)38-31-48(44-11-3-7-23-52-44)55-49(32-38)45-12-4-8-24-53-45)34-57-25-26-58-39-17-13-35(14-18-39)37-29-46(42-9-1-5-21-50-42)54-47(30-37)43-10-2-6-22-51-43/h1-24,29-32,41,56H,25-28,33-34H2
InChIKeyKMTDCZHSRSXPSV-UHFFFAOYSA-N
MW794.91 g/mol
LogP8.91
Rot. Bonds18

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

2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol (PubChem CID 23516635) has the molecular formula C49H42N6O5 and a molecular weight of 794.91 g/mol. Its IUPAC name is 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol.

Molecular Properties

Compound Name2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol
PubChem CID23516635
Molecular FormulaC49H42N6O5
Molecular Weight794.91 g/mol
Exact Mass794.32
IUPAC Name2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol
SMILESOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C49H42N6O5/c56-33-41(60-28-27-59-40-19-15-36(16-20-40)38-31-48(44-11-3-7-23-52-44)55-49(32-38)45-12-4-8-24-53-45)34-57-25-26-58-39-17-13-35(14-18-39)37-29-46(42-9-1-5-21-50-42)54-47(30-37)43-10-2-6-22-51-43/h1-24,29-32,41,56H,25-28,33-34H2
InChIKeyKMTDCZHSRSXPSV-UHFFFAOYSA-N
XLogP8.91
TPSA134.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol?
The IUPAC name of 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol (CID 23516635) is 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol.
What is the SMILES notation for 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol?
The canonical SMILES for 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol is OCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol?
The InChIKey is KMTDCZHSRSXPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N6O5/c56-33-41(60-28-27-59-40-19-15-36(16-20-40)38-31-48(44-11-3-7-23-52-44)55-49(32-38)45-12-4-8-24-53-45)34-57-25-26-58-39-17-13-35(14-18-39)37-29-46(42-9-1-5-21-50-42)54-47(30-37)43-10-2-6-22-51-43/h1-24,29-32,41,56H,25-28,33-34H2.
What are the key properties of 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol?
2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol has a molecular weight of 794.91 g/mol, XLogP of 8.91, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propan-1-ol is sourced from PubChem (CID 23516635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).