(4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide

C39H39B2FeN10 — CID 139048676

About (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide

(4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide (PubChem CID 139048676) has the molecular formula C39H39B2FeN10 and a molecular weight of 725.28 g/mol. Its IUPAC name is (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
• PubChem CID: 139048676
• Molecular Formula: C39H39B2FeN10
• Molecular Weight: 725.28 g/mol
• Exact Mass: 725.29
• IUPAC Name: (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
• SMILES: CC(C)(C)c1ccc([NH-])cc1.[Fe+3].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1
• InChI: InChI=1S/C29H25B2N9.C10H14N.Fe/c1-3-12-26(13-4-1)30(37-22-8-18-32-37,38-23-9-19-33-38)28-16-7-17-29(36-28)31(39-24-10-20-34-39,40-25-11-21-35-40)27-14-5-2-6-15-27;1-10(2,3)8-4-6-9(11)7-5-8;/h1-25H;4-7,11H,1-3H3;/q-2;-1;+3
• InChIKey: QHBOTIPWAGJHCI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 107.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.28
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide?

The IUPAC name of (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide (CID 139048676) is (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide.

What is the SMILES notation for (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide?

The canonical SMILES for (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide is CC(C)(C)c1ccc([NH-])cc1.[Fe+3].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.

What is the InChIKey of (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide?

The InChIKey is QHBOTIPWAGJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25B2N9.C10H14N.Fe/c1-3-12-26(13-4-1)30(37-22-8-18-32-37,38-23-9-19-33-38)28-16-7-17-29(36-28)31(39-24-10-20-34-39,40-25-11-21-35-40)27-14-5-2-6-15-27;1-10(2,3)8-4-6-9(11)7-5-8;/h1-25H;4-7,11H,1-3H3;/q-2;-1;+3.

What are the key properties of (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide?

(4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide has a molecular weight of 725.28 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)azanide;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide is sourced from PubChem (CID 139048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).