9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid

C64H50BBrCl2N2O2 — CID 157235584

About 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid

9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid (PubChem CID 157235584) has the molecular formula C64H50BBrCl2N2O2 and a molecular weight of 1040.74 g/mol. Its IUPAC name is 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid.

Molecular Properties

• Compound Name: 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid
• PubChem CID: 157235584
• Molecular Formula: C64H50BBrCl2N2O2
• Molecular Weight: 1040.74 g/mol
• Exact Mass: 1038.25
• IUPAC Name: 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid
• SMILES: C.C.Clc1ccc(-c2c(-c3ccc(-c4ccccn4)cc3)c3ccccc3c3ccccc23)cc1.Clc1ccc(-c2c(Br)c3ccccc3c3ccccc23)cc1.OB(O)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C31H20ClN.C20H12BrCl.C11H10BNO2.2CH4/c32-24-18-16-23(17-19-24)31-28-10-4-2-8-26(28)25-7-1-3-9-27(25)30(31)22-14-12-21(13-15-22)29-11-5-6-20-33-29;21-20-18-8-4-2-6-16(18)15-5-1-3-7-17(15)19(20)13-9-11-14(22)12-10-13;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11;;/h1-20H;1-12H;1-8,14-15H;2*1H4
• InChIKey: AUPCTQOWFHKDAL-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.74
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid?

The IUPAC name of 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid (CID 157235584) is 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid.

What is the SMILES notation for 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid?

The canonical SMILES for 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid is C.C.Clc1ccc(-c2c(-c3ccc(-c4ccccn4)cc3)c3ccccc3c3ccccc23)cc1.Clc1ccc(-c2c(Br)c3ccccc3c3ccccc23)cc1.OB(O)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid?

The InChIKey is AUPCTQOWFHKDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN.C20H12BrCl.C11H10BNO2.2CH4/c32-24-18-16-23(17-19-24)31-28-10-4-2-8-26(28)25-7-1-3-9-27(25)30(31)22-14-12-21(13-15-22)29-11-5-6-20-33-29;21-20-18-8-4-2-6-16(18)15-5-1-3-7-17(15)19(20)13-9-11-14(22)12-10-13;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11;;/h1-20H;1-12H;1-8,14-15H;2*1H4.

What are the key properties of 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid?

9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid has a molecular weight of 1040.74 g/mol, XLogP of 17.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid is sourced from PubChem (CID 157235584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).