bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)

C90H116Fe2N10O4 — CID 139042406

About bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)

bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine) (PubChem CID 139042406) has the molecular formula C90H116Fe2N10O4 and a molecular weight of 1513.67 g/mol. Its IUPAC name is bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine).

Molecular Properties

• Compound Name: bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)
• PubChem CID: 139042406
• Molecular Formula: C90H116Fe2N10O4
• Molecular Weight: 1513.67 g/mol
• Exact Mass: 1512.79
• IUPAC Name: bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)
• SMILES: CC#N.CC#N.CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Fe+3].[Fe+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C28H42NO2.6C5H5N.2C2H3N.2Fe/c2*1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;6*1-2-4-6-5-3-1;2*1-2-3;;/h2*13-16,30-31H,1-12H3;6*1-5H;2*1H3;;/q2*-1;;;;;;;;;2*+3/p-4
• InChIKey: ZUDNYFDFXCUHSP-UHFFFAOYSA-J
• XLogP: 22.27
• TPSA: 245.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.67
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)?

The IUPAC name of bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine) (CID 139042406) is bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine).

What is the SMILES notation for bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)?

The canonical SMILES for bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine) is CC#N.CC#N.CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Fe+3].[Fe+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)?

The InChIKey is ZUDNYFDFXCUHSP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C28H42NO2.6C5H5N.2C2H3N.2Fe/c2*1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;6*1-2-4-6-5-3-1;2*1-2-3;;/h2*13-16,30-31H,1-12H3;6*1-5H;2*1H3;;/q2*-1;;;;;;;;;2*+3/p-4.

What are the key properties of bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine)?

bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine) has a molecular weight of 1513.67 g/mol, XLogP of 22.27, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));hexakis(pyridine) is sourced from PubChem (CID 139042406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).