[Fe(TPP)(NO)(4-NMe2Py)]

C51H38FeN7O — CID 139131453

IUPAC—
SMILESCN(C)c1ccncc1.[Fe].[N]=O.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.C7H10N2.Fe.NO/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-9(2)7-3-5-8-6-4-7;;1-2/h1-28H;3-6H,1-2H3;;
InChIKeyHZWIFOWQTRDVHB-UHFFFAOYSA-N
MW820.76 g/mol
LogP8.60
Rot. Bonds5

About [Fe(TPP)(NO)(4-NMe2Py)]

[Fe(TPP)(NO)(4-NMe2Py)] (PubChem CID 139131453) has the molecular formula C51H38FeN7O and a molecular weight of 820.76 g/mol.

Molecular Properties

Compound Name[Fe(TPP)(NO)(4-NMe2Py)]
PubChem CID139131453
Molecular FormulaC51H38FeN7O
Molecular Weight820.76 g/mol
Exact Mass820.25
IUPAC Name—
SMILESCN(C)c1ccncc1.[Fe].[N]=O.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.C7H10N2.Fe.NO/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-9(2)7-3-5-8-6-4-7;;1-2/h1-28H;3-6H,1-2H3;;
InChIKeyHZWIFOWQTRDVHB-UHFFFAOYSA-N
XLogP8.60
TPSA111.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.76
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(TPP)(NO)(4-NMe2Py)]?
The IUPAC name of [Fe(TPP)(NO)(4-NMe2Py)] (CID 139131453) is not available.
What is the SMILES notation for [Fe(TPP)(NO)(4-NMe2Py)]?
The canonical SMILES for [Fe(TPP)(NO)(4-NMe2Py)] is CN(C)c1ccncc1.[Fe].[N]=O.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.
What is the InChIKey of [Fe(TPP)(NO)(4-NMe2Py)]?
The InChIKey is HZWIFOWQTRDVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C7H10N2.Fe.NO/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-9(2)7-3-5-8-6-4-7;;1-2/h1-28H;3-6H,1-2H3;;.
What are the key properties of [Fe(TPP)(NO)(4-NMe2Py)]?
[Fe(TPP)(NO)(4-NMe2Py)] has a molecular weight of 820.76 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [Fe(TPP)(NO)(4-NMe2Py)] is sourced from PubChem (CID 139131453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).