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

C22H19BN2O3 — CID 88934770

IUPAC2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
SMILESC=C1OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C
InChIInChI=1S/C22H19BN2O3/c1-15-22(2,3)28-23(27-15)18-13-16(10-11-17(18)14-26)19-8-6-9-21(25-19)20-7-4-5-12-24-20/h4-14H,1H2,2-3H3
InChIKeyAPFZSLBZQRNWFC-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.66
Rot. Bonds4

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

2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde (PubChem CID 88934770) has the molecular formula C22H19BN2O3 and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde.

Molecular Properties

Compound Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
PubChem CID88934770
Molecular FormulaC22H19BN2O3
Molecular Weight370.22 g/mol
Exact Mass370.15
IUPAC Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
SMILESC=C1OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C
InChIInChI=1S/C22H19BN2O3/c1-15-22(2,3)28-23(27-15)18-13-16(10-11-17(18)14-26)19-8-6-9-21(25-19)20-7-4-5-12-24-20/h4-14H,1H2,2-3H3
InChIKeyAPFZSLBZQRNWFC-UHFFFAOYSA-N
XLogP3.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
The IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde (CID 88934770) is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde.
What is the SMILES notation for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
The canonical SMILES for 2-(4,4-dimethyl-5-methylidene-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)C.
What is the InChIKey of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
The InChIKey is APFZSLBZQRNWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BN2O3/c1-15-22(2,3)28-23(27-15)18-13-16(10-11-17(18)14-26)19-8-6-9-21(25-19)20-7-4-5-12-24-20/h4-14H,1H2,2-3H3.
What are the key properties of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde?
2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde has a molecular weight of 370.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde is sourced from PubChem (CID 88934770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).