[Fe(TPOCH3)(NO)(1-MeIm)]

C52H42FeN7O5 — CID 139127584

IUPAC—
SMILESCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.Cn1ccnc1.[Fe].[N]=O
InChIInChI=1S/C48H36N4O4.C4H6N2.Fe.NO/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-6-3-2-5-4-6;;1-2/h5-28H,1-4H3;2-4H,1H3;;
InChIKeyGOVQLRZWCGDXNF-UHFFFAOYSA-N
MW900.80 g/mol
LogP7.91
Rot. Bonds8

About [Fe(TPOCH3)(NO)(1-MeIm)]

[Fe(TPOCH3)(NO)(1-MeIm)] (PubChem CID 139127584) has the molecular formula C52H42FeN7O5 and a molecular weight of 900.80 g/mol.

Molecular Properties

Compound Name[Fe(TPOCH3)(NO)(1-MeIm)]
PubChem CID139127584
Molecular FormulaC52H42FeN7O5
Molecular Weight900.80 g/mol
Exact Mass900.26
IUPAC Name—
SMILESCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.Cn1ccnc1.[Fe].[N]=O
InChIInChI=1S/C48H36N4O4.C4H6N2.Fe.NO/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-6-3-2-5-4-6;;1-2/h5-28H,1-4H3;2-4H,1H3;;
InChIKeyGOVQLRZWCGDXNF-UHFFFAOYSA-N
XLogP7.91
TPSA150.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.80
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [Fe(TPOCH3)(NO)(1-MeIm)]?
The IUPAC name of [Fe(TPOCH3)(NO)(1-MeIm)] (CID 139127584) is not available.
What is the SMILES notation for [Fe(TPOCH3)(NO)(1-MeIm)]?
The canonical SMILES for [Fe(TPOCH3)(NO)(1-MeIm)] is COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.Cn1ccnc1.[Fe].[N]=O.
What is the InChIKey of [Fe(TPOCH3)(NO)(1-MeIm)]?
The InChIKey is GOVQLRZWCGDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O4.C4H6N2.Fe.NO/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-6-3-2-5-4-6;;1-2/h5-28H,1-4H3;2-4H,1H3;;.
What are the key properties of [Fe(TPOCH3)(NO)(1-MeIm)]?
[Fe(TPOCH3)(NO)(1-MeIm)] has a molecular weight of 900.80 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [Fe(TPOCH3)(NO)(1-MeIm)] is sourced from PubChem (CID 139127584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).