1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide

C45H47B2FeN10 — CID 139048675

About 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide

1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide (PubChem CID 139048675) has the molecular formula C45H47B2FeN10 and a molecular weight of 805.41 g/mol. Its IUPAC name is 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
• PubChem CID: 139048675
• Molecular Formula: C45H47B2FeN10
• Molecular Weight: 805.41 g/mol
• Exact Mass: 805.35
• IUPAC Name: 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
• SMILES: [Fe+3].[NH-]C12CC3CC(CC(C3)C1)C2.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1
• InChI: InChI=1S/C29H25B2N9.C10H16N.C6H6.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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-4-6-5-3-1;/h1-25H;7-9,11H,1-6H2;1-6H;/q-2;-1;;+3
• InChIKey: KNRVGTNRLWKMIA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 107.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.41
LogP ≤ 5	5.87
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 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide?

The IUPAC name of 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide (CID 139048675) is 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide.

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

The canonical SMILES for 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide is [Fe+3].[NH-]C12CC3CC(CC(C3)C1)C2.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.

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

The InChIKey is KNRVGTNRLWKMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25B2N9.C10H16N.C6H6.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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-4-6-5-3-1;/h1-25H;7-9,11H,1-6H2;1-6H;/q-2;-1;;+3.

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

1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide has a molecular weight of 805.41 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylazanide;benzene;iron(3+);phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide is sourced from PubChem (CID 139048675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).