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

C37H41B2FeN9O2 — CID 139048674

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

iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide (PubChem CID 139048674) has the molecular formula C37H41B2FeN9O2 and a molecular weight of 721.27 g/mol. Its IUPAC name is iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
• PubChem CID: 139048674
• Molecular Formula: C37H41B2FeN9O2
• Molecular Weight: 721.27 g/mol
• Exact Mass: 721.29
• IUPAC Name: iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
• SMILES: C1CCOC1.C1CCOC1.[Fe+2].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1
• InChI: InChI=1S/C29H25B2N9.2C4H8O.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;2*1-2-4-5-3-1;/h1-25H;2*1-4H2;/q-2;;;+2
• InChIKey: VSAKKJWDZRCDRP-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 102.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.27
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide (CID 139048674) is iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide.

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

The canonical SMILES for iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide is C1CCOC1.C1CCOC1.[Fe+2].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.

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

The InChIKey is VSAKKJWDZRCDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25B2N9.2C4H8O.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;2*1-2-4-5-3-1;/h1-25H;2*1-4H2;/q-2;;;+2.

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

iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide has a molecular weight of 721.27 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide is sourced from PubChem (CID 139048674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).