benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide

C66H104B2IN12Tm — CID 139142396

About benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide

benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide (PubChem CID 139142396) has the molecular formula C66H104B2IN12Tm and a molecular weight of 1383.10 g/mol. Its IUPAC name is benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide.

Molecular Properties

• Compound Name: benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide
• PubChem CID: 139142396
• Molecular Formula: C66H104B2IN12Tm
• Molecular Weight: 1383.10 g/mol
• Exact Mass: 1382.71
• IUPAC Name: benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide
• SMILES: CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[I-].[Tm+3].c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C27H46BN6.2C6H6.HI.Tm/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2*1-2-4-6-5-3-1;;/h2*13-21,28H,1-12H3;2*1-6H;1H;/q2*-1;;;;+3/p-1
• InChIKey: UNFSMYCIKRNWBZ-UHFFFAOYSA-M
• XLogP: 13.73
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.10
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide?

The IUPAC name of benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide (CID 139142396) is benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide.

What is the SMILES notation for benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide?

The canonical SMILES for benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[I-].[Tm+3].c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide?

The InChIKey is UNFSMYCIKRNWBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C27H46BN6.2C6H6.HI.Tm/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2*1-2-4-6-5-3-1;;/h2*13-21,28H,1-12H3;2*1-6H;1H;/q2*-1;;;;+3/p-1.

What are the key properties of benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide?

benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide has a molecular weight of 1383.10 g/mol, XLogP of 13.73, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide is sourced from PubChem (CID 139142396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).