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

C23H23BN2O3 — CID 58037710

IUPAC4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C
InChIInChI=1S/C23H23BN2O3/c1-22(2)23(3,4)29-24(28-22)18-14-16(11-12-17(18)15-27)19-9-7-10-21(26-19)20-8-5-6-13-25-20/h5-15H,1-4H3
InChIKeyMQEVPWLHWHHRGD-UHFFFAOYSA-N
MW386.26 g/mol
LogP3.92
Rot. Bonds4

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

4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 58037710) has the molecular formula C23H23BN2O3 and a molecular weight of 386.26 g/mol. Its IUPAC name is 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID58037710
Molecular FormulaC23H23BN2O3
Molecular Weight386.26 g/mol
Exact Mass386.18
IUPAC Name4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C
InChIInChI=1S/C23H23BN2O3/c1-22(2)23(3,4)29-24(28-22)18-14-16(11-12-17(18)15-27)19-9-7-10-21(26-19)20-8-5-6-13-25-20/h5-15H,1-4H3
InChIKeyMQEVPWLHWHHRGD-UHFFFAOYSA-N
XLogP3.92
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.92
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 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 58037710) is 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C.
What is the InChIKey of 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is MQEVPWLHWHHRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BN2O3/c1-22(2)23(3,4)29-24(28-22)18-14-16(11-12-17(18)15-27)19-9-7-10-21(26-19)20-8-5-6-13-25-20/h5-15H,1-4H3.
What are the key properties of 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 386.26 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 58037710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).