5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C81H80B3BrN2O6 — CID 157117466

About 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157117466) has the molecular formula C81H80B3BrN2O6 and a molecular weight of 1289.88 g/mol. Its IUPAC name is 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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: 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157117466
• Molecular Formula: C81H80B3BrN2O6
• Molecular Weight: 1289.88 g/mol
• Exact Mass: 1288.55
• IUPAC Name: 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)nc1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)nc2)OC1(C)C
• InChI: InChI=1S/C37H32BNO2.C31H20BrN.C12H24B2O4.CH4/c1-36(2)37(3,4)41-38(40-36)28-22-23-33(39-24-28)35-31-16-10-8-14-29(31)34(30-15-9-11-17-32(30)35)27-20-18-26(19-21-27)25-12-6-5-7-13-25;32-24-18-19-29(33-20-24)31-27-12-6-4-10-25(27)30(26-11-5-7-13-28(26)31)23-16-14-22(15-17-23)21-8-2-1-3-9-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-24H,1-4H3;1-20H;1-8H3;1H4
• InChIKey: AHONGXHVWNTPBK-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.88
LogP ≤ 5	20.73
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157117466) is 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)nc1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)nc2)OC1(C)C.

What is the InChIKey of 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 AHONGXHVWNTPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BNO2.C31H20BrN.C12H24B2O4.CH4/c1-36(2)37(3,4)41-38(40-36)28-22-23-33(39-24-28)35-31-16-10-8-14-29(31)34(30-15-9-11-17-32(30)35)27-20-18-26(19-21-27)25-12-6-5-7-13-25;32-24-18-19-29(33-20-24)31-27-12-6-4-10-25(27)30(26-11-5-7-13-28(26)31)23-16-14-22(15-17-23)21-8-2-1-3-9-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-24H,1-4H3;1-20H;1-8H3;1H4.

What are the key properties of 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 1289.88 g/mol, XLogP of 20.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 157117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).