2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde

C21H15BN2O3 — CID 89063958

IUPAC2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
SMILESC=C1OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1=C
InChIInChI=1S/C21H15BN2O3/c1-14-15(2)27-22(26-14)18-12-16(9-10-17(18)13-25)19-7-5-8-21(24-19)20-6-3-4-11-23-20/h3-13H,1-2H2
InChIKeyPQCWKRWXGWWIKB-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.39
Rot. Bonds4

About 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde

2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde (PubChem CID 89063958) has the molecular formula C21H15BN2O3 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde.

Molecular Properties

Compound Name2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
PubChem CID89063958
Molecular FormulaC21H15BN2O3
Molecular Weight354.17 g/mol
Exact Mass354.12
IUPAC Name2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
SMILESC=C1OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1=C
InChIInChI=1S/C21H15BN2O3/c1-14-15(2)27-22(26-14)18-12-16(9-10-17(18)13-25)19-7-5-8-21(24-19)20-6-3-4-11-23-20/h3-13H,1-2H2
InChIKeyPQCWKRWXGWWIKB-UHFFFAOYSA-N
XLogP3.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-[6-[6-(2,6-dipyridin-2-yl-4-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2,6-dipyridin-2-ylpyridine
CID 171935887
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
2,4,6-tris[3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine
CID 58090473
2,4,6-tris[3-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrimidine
CID 58090459
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696
iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 159332179
2-phenyl-6-pyridin-2-ylpyridine;platinum(2+)
CID 161405876
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
2-fluoro-5-pyridin-2-ylbenzaldehyde
CID 63680969
4-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]benzaldehyde
CID 59800933
2-(9,10-diphenylanthracen-2-yl)-6-pyridin-2-ylpyridine
CID 59722108
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
The IUPAC name of 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde (CID 89063958) is 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde.
What is the SMILES notation for 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
The canonical SMILES for 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde is C=C1OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1=C.
What is the InChIKey of 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
The InChIKey is PQCWKRWXGWWIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BN2O3/c1-14-15(2)27-22(26-14)18-12-16(9-10-17(18)13-25)19-7-5-8-21(24-19)20-6-3-4-11-23-20/h3-13H,1-2H2.
What are the key properties of 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde has a molecular weight of 354.17 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde is sourced from PubChem (CID 89063958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).