16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol

C46H52N6O — CID 91428804

IUPAC16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol
SMILESOCCCCCCCCCCCCCCCC(c1cc(-c2ccccn2)nc(-c2ccccn2)c1)c1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C46H52N6O/c53-31-21-11-9-7-5-3-1-2-4-6-8-10-12-22-38(36-32-43(39-23-13-17-27-47-39)51-44(33-36)40-24-14-18-28-48-40)37-34-45(41-25-15-19-29-49-41)52-46(35-37)42-26-16-20-30-50-42/h13-20,23-30,32-35,38,53H,1-12,21-22,31H2
InChIKeyNDJLZBJPGPEKNA-UHFFFAOYSA-N
MW704.96 g/mol
LogP11.31
Rot. Bonds21

About 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol

16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol (PubChem CID 91428804) has the molecular formula C46H52N6O and a molecular weight of 704.96 g/mol. Its IUPAC name is 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol.

Molecular Properties

Compound Name16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol
PubChem CID91428804
Molecular FormulaC46H52N6O
Molecular Weight704.96 g/mol
Exact Mass704.42
IUPAC Name16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol
SMILESOCCCCCCCCCCCCCCCC(c1cc(-c2ccccn2)nc(-c2ccccn2)c1)c1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C46H52N6O/c53-31-21-11-9-7-5-3-1-2-4-6-8-10-12-22-38(36-32-43(39-23-13-17-27-47-39)51-44(33-36)40-24-14-18-28-48-40)37-34-45(41-25-15-19-29-49-41)52-46(35-37)42-26-16-20-30-50-42/h13-20,23-30,32-35,38,53H,1-12,21-22,31H2
InChIKeyNDJLZBJPGPEKNA-UHFFFAOYSA-N
XLogP11.31
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-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 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol?
The IUPAC name of 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol (CID 91428804) is 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol.
What is the SMILES notation for 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol?
The canonical SMILES for 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol is OCCCCCCCCCCCCCCCC(c1cc(-c2ccccn2)nc(-c2ccccn2)c1)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.
What is the InChIKey of 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol?
The InChIKey is NDJLZBJPGPEKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O/c53-31-21-11-9-7-5-3-1-2-4-6-8-10-12-22-38(36-32-43(39-23-13-17-27-47-39)51-44(33-36)40-24-14-18-28-48-40)37-34-45(41-25-15-19-29-49-41)52-46(35-37)42-26-16-20-30-50-42/h13-20,23-30,32-35,38,53H,1-12,21-22,31H2.
What are the key properties of 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol?
16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol has a molecular weight of 704.96 g/mol, XLogP of 11.31, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-bis(2,6-dipyridin-2-yl-4-pyridinyl)hexadecan-1-ol is sourced from PubChem (CID 91428804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).