dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C84H66BBr2Cs2N7O5 — CID 158109505

About dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 158109505) has the molecular formula C84H66BBr2Cs2N7O5 and a molecular weight of 1689.93 g/mol. Its IUPAC name is dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 158109505
• Molecular Formula: C84H66BBr2Cs2N7O5
• Molecular Weight: 1689.93 g/mol
• Exact Mass: 1687.17
• IUPAC Name: dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: Brc1cc(Br)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccccn5)c4)cc(-c4cccc(-c5ccccn5)c4)c3)n2)cc1
• InChI: InChI=1S/C44H30N4.C22H14Br2N2.C17H20BNO2.CH2O3.2Cs.H/c1-3-13-31(14-4-1)42-30-43(32-15-5-2-6-16-32)48-44(47-42)39-28-37(33-17-11-19-35(25-33)40-21-7-9-23-45-40)27-38(29-39)34-18-12-20-36(26-34)41-22-8-10-24-46-41;23-18-11-17(12-19(24)13-18)22-25-20(15-7-3-1-4-8-15)14-21(26-22)16-9-5-2-6-10-16;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2-1-4-3;;;/h1-30H;1-14H;5-12H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: GPMANSCSEVIYFX-UHFFFAOYSA-M
• XLogP: 13.54
• TPSA: 158.05 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.93
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 158109505) is dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is Brc1cc(Br)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccccn5)c4)cc(-c4cccc(-c5ccccn5)c4)c3)n2)cc1.

What is the InChIKey of dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is GPMANSCSEVIYFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H30N4.C22H14Br2N2.C17H20BNO2.CH2O3.2Cs.H/c1-3-13-31(14-4-1)42-30-43(32-15-5-2-6-16-32)48-44(47-42)39-28-37(33-17-11-19-35(25-33)40-21-7-9-23-45-40)27-38(29-39)34-18-12-20-36(26-34)41-22-8-10-24-46-41;23-18-11-17(12-19(24)13-18)22-25-20(15-7-3-1-4-8-15)14-21(26-22)16-9-5-2-6-10-16;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2-1-4-3;;;/h1-30H;1-14H;5-12H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 1689.93 g/mol, XLogP of 13.54, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenylpyrimidine;hydride;oxido formate;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 158109505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).