potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide

C36H44BBrF3KN4O4 — CID 159737501

About potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide

potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide (PubChem CID 159737501) has the molecular formula C36H44BBrF3KN4O4 and a molecular weight of 783.58 g/mol. Its IUPAC name is potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide.

Molecular Properties

• Compound Name: potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
• PubChem CID: 159737501
• Molecular Formula: C36H44BBrF3KN4O4
• Molecular Weight: 783.58 g/mol
• Exact Mass: 782.22
• IUPAC Name: potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
• SMILES: Brc1ccc(-c2cccnc2)cc1.CC(C)(C)OC(=O)NCC[B-](F)(F)F.CC(C)(C)OC(=O)NCCc1ccc(-c2cccnc2)cc1.[K+]
• InChI: InChI=1S/C18H22N2O2.C11H8BrN.C7H14BF3NO2.K/c1-18(2,3)22-17(21)20-12-10-14-6-8-15(9-7-14)16-5-4-11-19-13-16;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;1-7(2,3)14-6(13)12-5-4-8(9,10)11;/h4-9,11,13H,10,12H2,1-3H3,(H,20,21);1-8H;4-5H2,1-3H3,(H,12,13);/q;;-1;+1
• InChIKey: XOWMKINXQIHWRL-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.58
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

The IUPAC name of potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide (CID 159737501) is potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide.

What is the SMILES notation for potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

The canonical SMILES for potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide is Brc1ccc(-c2cccnc2)cc1.CC(C)(C)OC(=O)NCC[B-](F)(F)F.CC(C)(C)OC(=O)NCCc1ccc(-c2cccnc2)cc1.[K+].

What is the InChIKey of potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

The InChIKey is XOWMKINXQIHWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C11H8BrN.C7H14BF3NO2.K/c1-18(2,3)22-17(21)20-12-10-14-6-8-15(9-7-14)16-5-4-11-19-13-16;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;1-7(2,3)14-6(13)12-5-4-8(9,10)11;/h4-9,11,13H,10,12H2,1-3H3,(H,20,21);1-8H;4-5H2,1-3H3,(H,12,13);/q;;-1;+1.

What are the key properties of potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide has a molecular weight of 783.58 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide is sourced from PubChem (CID 159737501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).