[Fe(TpCF3PP)(NO)(1-MeIm)]

C52H30F12FeN7O — CID 139115160

IUPAC—
SMILESCn1ccnc1.FC(F)(F)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc2[n-]3)cc1.[Fe].[N]=O
InChIInChI=1S/C48H24F12N4.C4H6N2.Fe.NO/c49-45(50,51)29-9-1-25(2-10-29)41-33-17-19-35(61-33)42(26-3-11-30(12-4-26)46(52,53)54)37-21-23-39(63-37)44(28-7-15-32(16-8-28)48(58,59)60)40-24-22-38(64-40)43(36-20-18-34(41)62-36)27-5-13-31(14-6-27)47(55,56)57;1-6-3-2-5-4-6;;1-2/h1-24H;2-4H,1H3;;
InChIKeyGUTOGASZTXVTRT-UHFFFAOYSA-N
MW1052.68 g/mol
LogP11.95
Rot. Bonds4

About [Fe(TpCF3PP)(NO)(1-MeIm)]

[Fe(TpCF3PP)(NO)(1-MeIm)] (PubChem CID 139115160) has the molecular formula C52H30F12FeN7O and a molecular weight of 1052.68 g/mol.

Molecular Properties

Compound Name[Fe(TpCF3PP)(NO)(1-MeIm)]
PubChem CID139115160
Molecular FormulaC52H30F12FeN7O
Molecular Weight1052.68 g/mol
Exact Mass1052.17
IUPAC Name—
SMILESCn1ccnc1.FC(F)(F)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc2[n-]3)cc1.[Fe].[N]=O
InChIInChI=1S/C48H24F12N4.C4H6N2.Fe.NO/c49-45(50,51)29-9-1-25(2-10-29)41-33-17-19-35(61-33)42(26-3-11-30(12-4-26)46(52,53)54)37-21-23-39(63-37)44(28-7-15-32(16-8-28)48(58,59)60)40-24-22-38(64-40)43(36-20-18-34(41)62-36)27-5-13-31(14-6-27)47(55,56)57;1-6-3-2-5-4-6;;1-2/h1-24H;2-4H,1H3;;
InChIKeyGUTOGASZTXVTRT-UHFFFAOYSA-N
XLogP11.95
TPSA113.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.68
LogP ≤ 511.95
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(TpCF3PP)(NO)(1-MeIm)]?
The IUPAC name of [Fe(TpCF3PP)(NO)(1-MeIm)] (CID 139115160) is not available.
What is the SMILES notation for [Fe(TpCF3PP)(NO)(1-MeIm)]?
The canonical SMILES for [Fe(TpCF3PP)(NO)(1-MeIm)] is Cn1ccnc1.FC(F)(F)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc([n-]3)[C+](c3ccc(C(F)(F)F)cc3)c3ccc2[n-]3)cc1.[Fe].[N]=O.
What is the InChIKey of [Fe(TpCF3PP)(NO)(1-MeIm)]?
The InChIKey is GUTOGASZTXVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24F12N4.C4H6N2.Fe.NO/c49-45(50,51)29-9-1-25(2-10-29)41-33-17-19-35(61-33)42(26-3-11-30(12-4-26)46(52,53)54)37-21-23-39(63-37)44(28-7-15-32(16-8-28)48(58,59)60)40-24-22-38(64-40)43(36-20-18-34(41)62-36)27-5-13-31(14-6-27)47(55,56)57;1-6-3-2-5-4-6;;1-2/h1-24H;2-4H,1H3;;.
What are the key properties of [Fe(TpCF3PP)(NO)(1-MeIm)]?
[Fe(TpCF3PP)(NO)(1-MeIm)] has a molecular weight of 1052.68 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [Fe(TpCF3PP)(NO)(1-MeIm)] is sourced from PubChem (CID 139115160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).