iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)

C54H30F6FeN6 — CID 147490869

IUPACiron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
SMILESFC(F)(F)c1cc([N-]c2cccc3c2ncc2ccccc23)c2ncc3ccccc3c2c1.FC(F)(F)c1cc([N-]c2cccc3c2ncc2ccccc23)c2ncc3ccccc3c2c1.[Fe+2]
InChIInChI=1S/2C27H15F3N3.Fe/c2*28-27(29,30)18-12-22-20-9-4-2-7-17(20)15-32-26(22)24(13-18)33-23-11-5-10-21-19-8-3-1-6-16(19)14-31-25(21)23;/h2*1-15H;/q2*-1;+2
InChIKeyFFMOUQREWGIRQQ-UHFFFAOYSA-N
MW932.71 g/mol
LogP16.89
Rot. Bonds4

About iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)

iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) (PubChem CID 147490869) has the molecular formula C54H30F6FeN6 and a molecular weight of 932.71 g/mol. Its IUPAC name is iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide).

Molecular Properties

Compound Nameiron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
PubChem CID147490869
Molecular FormulaC54H30F6FeN6
Molecular Weight932.71 g/mol
Exact Mass932.18
IUPAC Nameiron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
SMILESFC(F)(F)c1cc([N-]c2cccc3c2ncc2ccccc23)c2ncc3ccccc3c2c1.FC(F)(F)c1cc([N-]c2cccc3c2ncc2ccccc23)c2ncc3ccccc3c2c1.[Fe+2]
InChIInChI=1S/2C27H15F3N3.Fe/c2*28-27(29,30)18-12-22-20-9-4-2-7-17(20)15-32-26(22)24(13-18)33-23-11-5-10-21-19-8-3-1-6-16(19)14-31-25(21)23;/h2*1-15H;/q2*-1;+2
InChIKeyFFMOUQREWGIRQQ-UHFFFAOYSA-N
XLogP16.89
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.71
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
The IUPAC name of iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) (CID 147490869) is iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide).
What is the SMILES notation for iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
The canonical SMILES for iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) is FC(F)(F)c1cc([N-]c2cccc3c2ncc2ccccc23)c2ncc3ccccc3c2c1.FC(F)(F)c1cc([N-]c2cccc3c2ncc2ccccc23)c2ncc3ccccc3c2c1.[Fe+2].
What is the InChIKey of iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
The InChIKey is FFMOUQREWGIRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H15F3N3.Fe/c2*28-27(29,30)18-12-22-20-9-4-2-7-17(20)15-32-26(22)24(13-18)33-23-11-5-10-21-19-8-3-1-6-16(19)14-31-25(21)23;/h2*1-15H;/q2*-1;+2.
What are the key properties of iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) has a molecular weight of 932.71 g/mol, XLogP of 16.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(phenanthridin-4-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) is sourced from PubChem (CID 147490869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).