cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate

C61H46B2CeF3N18O3S — CID 71477007

About cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate

cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate (PubChem CID 71477007) has the molecular formula C61H46B2CeF3N18O3S and a molecular weight of 1329.96 g/mol. Its IUPAC name is cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate
• PubChem CID: 71477007
• Molecular Formula: C61H46B2CeF3N18O3S
• Molecular Weight: 1329.96 g/mol
• Exact Mass: 1329.29
• IUPAC Name: cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate
• SMILES: O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc([B-](n2ccc(-c3ccccn3)n2)(n2ccc(-c3ccccn3)n2)n2ccc(-c3ccccn3)n2)cc1.c1ccc([B-](n2ccc(-c3ccccn3)n2)(n2ccc(-c3ccccn3)n2)n2ccc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/2C30H23BN9.CHF3O3S.Ce/c2*1-2-10-24(11-3-1)31(38-21-15-28(35-38)25-12-4-7-18-32-25,39-22-16-29(36-39)26-13-5-8-19-33-26)40-23-17-30(37-40)27-14-6-9-20-34-27;2-1(3,4)8(5,6)7;/h2*1-23H;(H,5,6,7);/q2*-1;;+3/p-1
• InChIKey: VFPTZLSMCOPINL-UHFFFAOYSA-M
• XLogP: 8.56
• TPSA: 241.46 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.96
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate?

The IUPAC name of cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate (CID 71477007) is cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate.

What is the SMILES notation for cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate?

The canonical SMILES for cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc([B-](n2ccc(-c3ccccn3)n2)(n2ccc(-c3ccccn3)n2)n2ccc(-c3ccccn3)n2)cc1.c1ccc([B-](n2ccc(-c3ccccn3)n2)(n2ccc(-c3ccccn3)n2)n2ccc(-c3ccccn3)n2)cc1.

What is the InChIKey of cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate?

The InChIKey is VFPTZLSMCOPINL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C30H23BN9.CHF3O3S.Ce/c2*1-2-10-24(11-3-1)31(38-21-15-28(35-38)25-12-4-7-18-32-25,39-22-16-29(36-39)26-13-5-8-19-33-26)40-23-17-30(37-40)27-14-6-9-20-34-27;2-1(3,4)8(5,6)7;/h2*1-23H;(H,5,6,7);/q2*-1;;+3/p-1.

What are the key properties of cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate?

cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate has a molecular weight of 1329.96 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate is sourced from PubChem (CID 71477007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).