3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C51H42BBr2Cl2N3O2 — CID 158444895

About 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 158444895) has the molecular formula C51H42BBr2Cl2N3O2 and a molecular weight of 970.44 g/mol. Its IUPAC name is 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 158444895
• Molecular Formula: C51H42BBr2Cl2N3O2
• Molecular Weight: 970.44 g/mol
• Exact Mass: 967.11
• IUPAC Name: 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: CC1(C)OB(c2cccc(-c3cccnc3)c2)OC1(C)C.Clc1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1.Clc1cc(Br)cc(Br)c1
• InChI: InChI=1S/C28H19ClN2.C17H20BNO2.C6H3Br2Cl/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25;1-16(2)17(3,4)21-18(20-16)15-9-5-7-13(11-15)14-8-6-10-19-12-14;7-4-1-5(8)3-6(9)2-4/h1-19H;5-12H,1-4H3;1-3H
• InChIKey: HDGPXJOZNDNAKJ-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.44
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 158444895) is 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2cccc(-c3cccnc3)c2)OC1(C)C.Clc1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1.Clc1cc(Br)cc(Br)c1.

What is the InChIKey of 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is HDGPXJOZNDNAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2.C17H20BNO2.C6H3Br2Cl/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25;1-16(2)17(3,4)21-18(20-16)15-9-5-7-13(11-15)14-8-6-10-19-12-14;7-4-1-5(8)3-6(9)2-4/h1-19H;5-12H,1-4H3;1-3H.

What are the key properties of 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 970.44 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 158444895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).