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

C62H71B3BrN5O7 — CID 159553192

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

azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate (PubChem CID 159553192) has the molecular formula C62H71B3BrN5O7 and a molecular weight of 1110.62 g/mol. Its IUPAC name is azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate.

Molecular Properties

• Compound Name: azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate
• PubChem CID: 159553192
• Molecular Formula: C62H71B3BrN5O7
• Molecular Weight: 1110.62 g/mol
• Exact Mass: 1109.48
• IUPAC Name: azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate
• SMILES: Brc1cccc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)OC1(C)C.N.O
• InChI: InChI=1S/C28H27BN2O2.C22H15BrN2.C12H24B2O4.H3N.H2O/c1-27(2)28(3,4)33-29(32-27)26-11-5-8-20(17-26)23-14-24(21-9-6-12-30-18-21)16-25(15-23)22-10-7-13-31-19-22;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-19H,1-4H3;1-15H;1-8H3;1H3;1H2
• InChIKey: UWMVNTKKIRRECW-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 173.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.62
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate (CID 159553192) is azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate.

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

The canonical SMILES for azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate is Brc1cccc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)OC1(C)C.N.O.

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

The InChIKey is UWMVNTKKIRRECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BN2O2.C22H15BrN2.C12H24B2O4.H3N.H2O/c1-27(2)28(3,4)33-29(32-27)26-11-5-8-20(17-26)23-14-24(21-9-6-12-30-18-21)16-25(15-23)22-10-7-13-31-19-22;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-19H,1-4H3;1-15H;1-8H3;1H3;1H2.

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

azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate has a molecular weight of 1110.62 g/mol, XLogP of 13.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azane;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate is sourced from PubChem (CID 159553192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).