azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C50H45BBr2IN5O2 — CID 159991283

About azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 159991283) has the molecular formula C50H45BBr2IN5O2 and a molecular weight of 1045.47 g/mol. Its IUPAC name is azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 159991283
• Molecular Formula: C50H45BBr2IN5O2
• Molecular Weight: 1045.47 g/mol
• Exact Mass: 1043.11
• IUPAC Name: azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: Brc1cccc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C.N
• InChI: InChI=1S/C22H23BN2O2.C22H15BrN2.C6H4BrI.H3N/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17;23-22-7-1-4-16(13-22)19-10-20(17-5-2-8-24-14-17)12-21(11-19)18-6-3-9-25-15-18;7-5-2-1-3-6(8)4-5;/h5-15H,1-4H3;1-15H;1-4H;1H3
• InChIKey: ZLEGNSSMAPYSJY-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.47
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 159991283) is azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is Brc1cccc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C.N.

What is the InChIKey of azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is ZLEGNSSMAPYSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O2.C22H15BrN2.C6H4BrI.H3N/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17;23-22-7-1-4-16(13-22)19-10-20(17-5-2-8-24-14-17)12-21(11-19)18-6-3-9-25-15-18;7-5-2-1-3-6(8)4-5;/h5-15H,1-4H3;1-15H;1-4H;1H3.

What are the key properties of azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 1045.47 g/mol, XLogP of 13.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 159991283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).