tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)

C102H66B3F12IrN30 — CID 140603955

About tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)

tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+) (PubChem CID 140603955) has the molecular formula C102H66B3F12IrN30 and a molecular weight of 2164.49 g/mol. Its IUPAC name is tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+).

Molecular Properties

• Compound Name: tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)
• PubChem CID: 140603955
• Molecular Formula: C102H66B3F12IrN30
• Molecular Weight: 2164.49 g/mol
• Exact Mass: 2164.58
• IUPAC Name: tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)
• SMILES: Fc1cc(F)c(-c2ccccn2)c(-c2cn([B-](n3cccn3)(n3cccn3)n3cccn3)nc2-c2cc(F)cc(F)c2-c2ccccn2)c1.Fc1cc(F)c(-c2ccccn2)c(-c2cn([B-](n3cccn3)(n3cccn3)n3cccn3)nc2-c2cc(F)cc(F)c2-c2ccccn2)c1.Fc1cc(F)c(-c2ccccn2)c(-c2cn([B-](n3cccn3)(n3cccn3)n3cccn3)nc2-c2cc(F)cc(F)c2-c2ccccn2)c1.[Ir+3]
• InChI: InChI=1S/3C34H22BF4N10.Ir/c3*36-23-18-25(32(28(38)20-23)30-8-1-3-10-40-30)27-22-49(35(46-15-5-12-42-46,47-16-6-13-43-47)48-17-7-14-44-48)45-34(27)26-19-24(37)21-29(39)33(26)31-9-2-4-11-41-31;/h3*1-22H;/q3*-1;+3
• InChIKey: DMXWESMRADANGM-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 291.18 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.49
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)?

The IUPAC name of tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+) (CID 140603955) is tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+).

What is the SMILES notation for tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)?

The canonical SMILES for tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+) is Fc1cc(F)c(-c2ccccn2)c(-c2cn([B-](n3cccn3)(n3cccn3)n3cccn3)nc2-c2cc(F)cc(F)c2-c2ccccn2)c1.Fc1cc(F)c(-c2ccccn2)c(-c2cn([B-](n3cccn3)(n3cccn3)n3cccn3)nc2-c2cc(F)cc(F)c2-c2ccccn2)c1.Fc1cc(F)c(-c2ccccn2)c(-c2cn([B-](n3cccn3)(n3cccn3)n3cccn3)nc2-c2cc(F)cc(F)c2-c2ccccn2)c1.[Ir+3].

What is the InChIKey of tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)?

The InChIKey is DMXWESMRADANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H22BF4N10.Ir/c3*36-23-18-25(32(28(38)20-23)30-8-1-3-10-40-30)27-22-49(35(46-15-5-12-42-46,47-16-6-13-43-47)48-17-7-14-44-48)45-34(27)26-19-24(37)21-29(39)33(26)31-9-2-4-11-41-31;/h3*1-22H;/q3*-1;+3.

What are the key properties of tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+)?

tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+) has a molecular weight of 2164.49 g/mol, XLogP of 19.24, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris([3,4-bis(3,5-difluoro-2-pyridin-2-ylphenyl)pyrazol-1-yl]-tri(pyrazol-1-yl)boranuide);iridium(3+) is sourced from PubChem (CID 140603955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).