N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C49H42BBr2Cl2N5O2 — CID 157300253

About N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 157300253) has the molecular formula C49H42BBr2Cl2N5O2 and a molecular weight of 974.43 g/mol. Its IUPAC name is N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 157300253
• Molecular Formula: C49H42BBr2Cl2N5O2
• Molecular Weight: 974.43 g/mol
• Exact Mass: 971.12
• IUPAC Name: N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: C=C/C(=C\N=C)c1ccc(-c2cc(Cl)cc(-c3ccc(-c4cccnc4)cc3)n2)cc1.CC1(C)OB(c2ccc(-c3cccnc3)cc2)OC1(C)C.Clc1cc(Br)nc(Br)c1
• InChI: InChI=1S/C27H20ClN3.C17H20BNO2.C5H2Br2ClN/c1-3-19(17-29-2)20-6-10-22(11-7-20)26-15-25(28)16-27(31-26)23-12-8-21(9-13-23)24-5-4-14-30-18-24;1-16(2)17(3,4)21-18(20-16)15-9-7-13(8-10-15)14-6-5-11-19-12-14;6-4-1-3(8)2-5(7)9-4/h3-18H,1-2H2;5-12H,1-4H3;1-2H/b19-17+
• InChIKey: BBUWOMAXLOTCCD-ADPJNMBISA-N
• XLogP: 13.67
• TPSA: 82.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.43
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 157300253) is N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is C=C/C(=C\N=C)c1ccc(-c2cc(Cl)cc(-c3ccc(-c4cccnc4)cc3)n2)cc1.CC1(C)OB(c2ccc(-c3cccnc3)cc2)OC1(C)C.Clc1cc(Br)nc(Br)c1.

What is the InChIKey of N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is BBUWOMAXLOTCCD-ADPJNMBISA-N. The full InChI is InChI=1S/C27H20ClN3.C17H20BNO2.C5H2Br2ClN/c1-3-19(17-29-2)20-6-10-22(11-7-20)26-15-25(28)16-27(31-26)23-12-8-21(9-13-23)24-5-4-14-30-18-24;1-16(2)17(3,4)21-18(20-16)15-9-7-13(8-10-15)14-6-5-11-19-12-14;6-4-1-3(8)2-5(7)9-4/h3-18H,1-2H2;5-12H,1-4H3;1-2H/b19-17+;;.

What are the key properties of N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 974.43 g/mol, XLogP of 13.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E)-2-[4-[4-chloro-6-(4-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]buta-1,3-dienyl]methanimine;2,6-dibromo-4-chloropyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 157300253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).