2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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

C67H70B3BrN4O6 — CID 157146169

About 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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

2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 157146169) has the molecular formula C67H70B3BrN4O6 and a molecular weight of 1139.66 g/mol. Its IUPAC name is 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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: 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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: 157146169
• Molecular Formula: C67H70B3BrN4O6
• Molecular Weight: 1139.66 g/mol
• Exact Mass: 1138.48
• IUPAC Name: 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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(-c3ccncc3)c3ccccc23)cn1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)cn2)OC1(C)C
• InChI: InChI=1S/C30H27BN2O2.C24H15BrN2.C12H24B2O4.CH4/c1-29(2)30(3,4)35-31(34-29)26-14-13-21(19-33-26)28-24-11-7-5-9-22(24)27(20-15-17-32-18-16-20)23-10-6-8-12-25(23)28;25-22-10-9-17(15-27-22)24-20-7-3-1-5-18(20)23(16-11-13-26-14-12-16)19-6-2-4-8-21(19)24;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;1H4
• InChIKey: AKSLTOBKZPITGN-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.66
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 157146169) is 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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(-c3ccncc3)c3ccccc23)cn1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)cn2)OC1(C)C.

What is the InChIKey of 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 AKSLTOBKZPITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN2O2.C24H15BrN2.C12H24B2O4.CH4/c1-29(2)30(3,4)35-31(34-29)26-14-13-21(19-33-26)28-24-11-7-5-9-22(24)27(20-15-17-32-18-16-20)23-10-6-8-12-25(23)28;25-22-10-9-17(15-27-22)24-20-7-3-1-5-18(20)23(16-11-13-26-14-12-16)19-6-2-4-8-21(19)24;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;1H4.

What are the key properties of 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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?

2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 1139.66 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(10-pyridin-4-ylanthracen-9-yl)pyridine;methane;5-(10-pyridin-4-ylanthracen-9-yl)-2-(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 157146169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).