3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C69H71B3BrFN2O6 — CID 158993613

About 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158993613) has the molecular formula C69H71B3BrFN2O6 and a molecular weight of 1156.68 g/mol. Its IUPAC name is 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158993613
• Molecular Formula: C69H71B3BrFN2O6
• Molecular Weight: 1156.68 g/mol
• Exact Mass: 1155.48
• IUPAC Name: 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cc(-c2cccnc2)cc(-c2cc3ccccc3c3ccccc23)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)OC1(C)C.[2H]CF
• InChI: InChI=1S/C31H28BNO2.C25H16BrN.C12H24B2O4.CH3F/c1-30(2)31(3,4)35-32(34-30)25-17-23(22-11-9-15-33-20-22)16-24(18-25)29-19-21-10-5-6-12-26(21)27-13-7-8-14-28(27)29;26-21-13-19(18-7-5-11-27-16-18)12-20(14-21)25-15-17-6-1-2-8-22(17)23-9-3-4-10-24(23)25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-20H,1-4H3;1-16H;1-8H3;1H3/i;;;1D
• InChIKey: JQLUWFLVQQQXGJ-PBJKEDEQSA-N
• XLogP: 17.34
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.68
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158993613) is 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cc(-c2cccnc2)cc(-c2cc3ccccc3c3ccccc23)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)OC1(C)C.[2H]CF.

What is the InChIKey of 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JQLUWFLVQQQXGJ-PBJKEDEQSA-N. The full InChI is InChI=1S/C31H28BNO2.C25H16BrN.C12H24B2O4.CH3F/c1-30(2)31(3,4)35-32(34-30)25-17-23(22-11-9-15-33-20-22)16-24(18-25)29-19-21-10-5-6-12-26(21)27-13-7-8-14-28(27)29;26-21-13-19(18-7-5-11-27-16-18)12-20(14-21)25-15-17-6-1-2-8-22(17)23-9-3-4-10-24(23)25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-20H,1-4H3;1-16H;1-8H3;1H3/i;;;1D.

What are the key properties of 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1156.68 g/mol, XLogP of 17.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158993613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).