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

C66H90Fe2N4O4 — CID 139042405

IUPACbis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)
SMILESCC(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
InChIInChI=1S/2C28H42NO2.2C5H5N.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;2*1-2-4-6-5-3-1;;/h2*13-16,30-31H,1-12H3;2*1-5H;;/q2*-1;;;2*+3/p-4
InChIKeyLJJLSDFSWMPUJP-UHFFFAOYSA-J
MW1115.16 g/mol
LogP16.88
Rot. Bonds4

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

bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine) (PubChem CID 139042405) has the molecular formula C66H90Fe2N4O4 and a molecular weight of 1115.16 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)
PubChem CID139042405
Molecular FormulaC66H90Fe2N4O4
Molecular Weight1115.16 g/mol
Exact Mass1114.57
IUPAC Namebis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)
SMILESCC(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
InChIInChI=1S/2C28H42NO2.2C5H5N.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;2*1-2-4-6-5-3-1;;/h2*13-16,30-31H,1-12H3;2*1-5H;;/q2*-1;;;2*+3/p-4
InChIKeyLJJLSDFSWMPUJP-UHFFFAOYSA-J
XLogP16.88
TPSA146.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.16
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)?
The IUPAC name of bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine) (CID 139042405) is bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine).
What is the SMILES notation for bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)?
The canonical SMILES for bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine) is 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.
What is the InChIKey of bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)?
The InChIKey is LJJLSDFSWMPUJP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C28H42NO2.2C5H5N.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;2*1-2-4-6-5-3-1;;/h2*13-16,30-31H,1-12H3;2*1-5H;;/q2*-1;;;2*+3/p-4.
What are the key properties of bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine)?
bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine) has a molecular weight of 1115.16 g/mol, XLogP of 16.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate);bis(iron(3+));bis(pyridine) is sourced from PubChem (CID 139042405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).