Aja073x

C₃₀H₂₅Cl₂FeN₇O₉ — CID 139168675

About Aja073x

Aja073x (PubChem CID 139168675) has the molecular formula C₃₀H₂₅Cl₂FeN₇O₉ and a molecular weight of 754.32 g/mol. Its IUPAC name is bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate.

Molecular Properties

• Compound Name: Aja073x
• PubChem CID: 139168675
• Molecular Formula: C₃₀H₂₅Cl₂FeN₇O₉
• Molecular Weight: 754.32 g/mol
• Exact Mass: 753.04
• IUPAC Name: bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
• SMILES: CC#N.CC#N.OC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C26H19N5O.2C2H3N.2ClHO4.Fe/c32-26(23-13-3-6-18-29-23,24-14-7-11-21(30-24)19-9-1-4-16-27-19)25-15-8-12-22(31-25)20-10-2-5-17-28-20;2*1-2-3;2*2-1(3,4)5;/h1-18,32H;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
• InChIKey: MGKQGYAZALHMAH-UHFFFAOYSA-L
• XLogP: -4.17
• TPSA: 316.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.32
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aja073x?

The IUPAC name of Aja073x (CID 139168675) is bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate.

What is the SMILES notation for Aja073x?

The canonical SMILES for Aja073x is CC#N.CC#N.OC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of Aja073x?

The InChIKey is MGKQGYAZALHMAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H19N5O.2C2H3N.2ClHO4.Fe/c32-26(23-13-3-6-18-29-23,24-14-7-11-21(30-24)19-9-1-4-16-27-19)25-15-8-12-22(31-25)20-10-2-5-17-28-20;2*1-2-3;2*2-1(3,4)5;/h1-18,32H;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2.

What are the key properties of Aja073x?

Aja073x has a molecular weight of 754.32 g/mol, XLogP of -4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Aja073x is sourced from PubChem (CID 139168675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139168675 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.