4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C63H57B2BrCl2N6O7 — CID 159475595

IUPAC4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)n2)OC1(C)C.O=Cc1ccc(-c2cccc(-c3ccccn3)n2)cc1Cl.O=Cc1ccc(Br)cc1Cl
InChIInChI=1S/C23H23BN2O3.C17H11ClN2O.C16H19BN2O2.C7H4BrClO/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;18-14-10-12(7-8-13(14)11-21)15-5-3-6-17(20-15)16-4-1-2-9-19-16;1-15(2)16(3,4)21-17(20-15)14-10-7-9-13(19-14)12-8-5-6-11-18-12;8-6-2-1-5(4-10)7(9)3-6/h5-15H,1-4H3;1-11H;5-11H,1-4H3;1-4H
InChIKeyLWIMZTPPCQPVFL-UHFFFAOYSA-N
MW1182.62 g/mol
LogP13.56
Rot. Bonds10

About 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159475595) has the molecular formula C63H57B2BrCl2N6O7 and a molecular weight of 1182.62 g/mol. Its IUPAC name is 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159475595
Molecular FormulaC63H57B2BrCl2N6O7
Molecular Weight1182.62 g/mol
Exact Mass1180.30
IUPAC Name4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)n2)OC1(C)C.O=Cc1ccc(-c2cccc(-c3ccccn3)n2)cc1Cl.O=Cc1ccc(Br)cc1Cl
InChIInChI=1S/C23H23BN2O3.C17H11ClN2O.C16H19BN2O2.C7H4BrClO/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;18-14-10-12(7-8-13(14)11-21)15-5-3-6-17(20-15)16-4-1-2-9-19-16;1-15(2)16(3,4)21-17(20-15)14-10-7-9-13(19-14)12-8-5-6-11-18-12;8-6-2-1-5(4-10)7(9)3-6/h5-15H,1-4H3;1-11H;5-11H,1-4H3;1-4H
InChIKeyLWIMZTPPCQPVFL-UHFFFAOYSA-N
XLogP13.56
TPSA165.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.62
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159475595) is 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cc(-c3cccc(-c4ccccn4)n3)ccc2C=O)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)n2)OC1(C)C.O=Cc1ccc(-c2cccc(-c3ccccn3)n2)cc1Cl.O=Cc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LWIMZTPPCQPVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BN2O3.C17H11ClN2O.C16H19BN2O2.C7H4BrClO/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;18-14-10-12(7-8-13(14)11-21)15-5-3-6-17(20-15)16-4-1-2-9-19-16;1-15(2)16(3,4)21-17(20-15)14-10-7-9-13(19-14)12-8-5-6-11-18-12;8-6-2-1-5(4-10)7(9)3-6/h5-15H,1-4H3;1-11H;5-11H,1-4H3;1-4H.
What are the key properties of 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1182.62 g/mol, XLogP of 13.56, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobenzaldehyde;2-chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde;4-(6-pyridin-2-yl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159475595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).