2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine

C55H59B3F3N3O6 — CID 168993320

About 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine

2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine (PubChem CID 168993320) has the molecular formula C55H59B3F3N3O6 and a molecular weight of 947.52 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
• PubChem CID: 168993320
• Molecular Formula: C55H59B3F3N3O6
• Molecular Weight: 947.52 g/mol
• Exact Mass: 947.46
• IUPAC Name: 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(C4CC4)nc3)cc2)OC1(C)CCC1(C)OB(c2ccc(-c3ccccn3)cc2)OC1(C)CCC1(C)OB(c2ccc(-c3ccnc(C(F)(F)F)c3)cc2)OC1(C)C
• InChI: InChI=1S/C55H59B3F3N3O6/c1-49(2)51(5,67-56(65-49)43-21-14-37(15-22-43)41-28-34-63-48(35-41)55(59,60)61)29-31-53(7)54(8,70-58(69-53)45-25-18-40(19-26-45)46-11-9-10-33-62-46)32-30-52(6)50(3,4)66-57(68-52)44-23-16-38(17-24-44)42-20-27-47(64-36-42)39-12-13-39/h9-11,14-28,33-36,39H,12-13,29-32H2,1-8H3
• InChIKey: VMVAFWPPQMAEFB-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.52
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?

The IUPAC name of 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine (CID 168993320) is 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine.

What is the SMILES notation for 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?

The canonical SMILES for 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine is CC1(C)OB(c2ccc(-c3ccc(C4CC4)nc3)cc2)OC1(C)CCC1(C)OB(c2ccc(-c3ccccn3)cc2)OC1(C)CCC1(C)OB(c2ccc(-c3ccnc(C(F)(F)F)c3)cc2)OC1(C)C.

What is the InChIKey of 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?

The InChIKey is VMVAFWPPQMAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59B3F3N3O6/c1-49(2)51(5,67-56(65-49)43-21-14-37(15-22-43)41-28-34-63-48(35-41)55(59,60)61)29-31-53(7)54(8,70-58(69-53)45-25-18-40(19-26-45)46-11-9-10-33-62-46)32-30-52(6)50(3,4)66-57(68-52)44-23-16-38(17-24-44)42-20-27-47(64-36-42)39-12-13-39/h9-11,14-28,33-36,39H,12-13,29-32H2,1-8H3.

What are the key properties of 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?

2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine has a molecular weight of 947.52 g/mol, XLogP of 10.55, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5-[4-[4-[2-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)-5-[2-[4,5,5-trimethyl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]pyridine is sourced from PubChem (CID 168993320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).