pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)

C52H47B3Cu5F30N13 — CID 162001439

About pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)

pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane) (PubChem CID 162001439) has the molecular formula C52H47B3Cu5F30N13 and a molecular weight of 1774.14 g/mol. Its IUPAC name is pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane).

Molecular Properties

• Compound Name: pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)
• PubChem CID: 162001439
• Molecular Formula: C52H47B3Cu5F30N13
• Molecular Weight: 1774.14 g/mol
• Exact Mass: 1771.04
• IUPAC Name: pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)
• SMILES: CCB(CC)c1cccnc1.CCB(CC)c1cccnc1.CCB(CC)c1cccnc1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
• InChI: InChI=1S/3C9H14BN.5C5HF6N2.5Cu/c3*1-3-10(4-2)9-6-5-7-11-8-9;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;/h3*5-8H,3-4H2,1-2H3;5*1H;;;;;/q;;;5*-1;5*+1
• InChIKey: YSGQNXCEKUVKQN-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 173.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1774.14
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)?

The IUPAC name of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane) (CID 162001439) is pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane).

What is the SMILES notation for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)?

The canonical SMILES for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane) is CCB(CC)c1cccnc1.CCB(CC)c1cccnc1.CCB(CC)c1cccnc1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].

What is the InChIKey of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)?

The InChIKey is YSGQNXCEKUVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H14BN.5C5HF6N2.5Cu/c3*1-3-10(4-2)9-6-5-7-11-8-9;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;/h3*5-8H,3-4H2,1-2H3;5*1H;;;;;/q;;;5*-1;5*+1.

What are the key properties of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)?

pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane) has a molecular weight of 1774.14 g/mol, XLogP of 15.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane) is sourced from PubChem (CID 162001439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).