iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)

C46H26F6FeN6 — CID 139033647

IUPACiron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
SMILESFC(F)(F)c1cc([N-]c2cccc3cccnc23)c2ncc3ccccc3c2c1.FC(F)(F)c1cc([N-]c2cccc3cccnc23)c2ncc3ccccc3c2c1.[Fe+2]
InChIInChI=1S/2C23H13F3N3.Fe/c2*24-23(25,26)16-11-18-17-8-2-1-5-15(17)13-28-22(18)20(12-16)29-19-9-3-6-14-7-4-10-27-21(14)19;/h2*1-13H;/q2*-1;+2
InChIKeyYCGVNYUGIQQWMM-UHFFFAOYSA-N
MW832.59 g/mol
LogP14.58
Rot. Bonds4

About iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)

iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) (PubChem CID 139033647) has the molecular formula C46H26F6FeN6 and a molecular weight of 832.59 g/mol. Its IUPAC name is iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide).

Molecular Properties

Compound Nameiron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
PubChem CID139033647
Molecular FormulaC46H26F6FeN6
Molecular Weight832.59 g/mol
Exact Mass832.15
IUPAC Nameiron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
SMILESFC(F)(F)c1cc([N-]c2cccc3cccnc23)c2ncc3ccccc3c2c1.FC(F)(F)c1cc([N-]c2cccc3cccnc23)c2ncc3ccccc3c2c1.[Fe+2]
InChIInChI=1S/2C23H13F3N3.Fe/c2*24-23(25,26)16-11-18-17-8-2-1-5-15(17)13-28-22(18)20(12-16)29-19-9-3-6-14-7-4-10-27-21(14)19;/h2*1-13H;/q2*-1;+2
InChIKeyYCGVNYUGIQQWMM-UHFFFAOYSA-N
XLogP14.58
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.59
LogP ≤ 514.58
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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Related Compounds

5-Phenyl-1,10-phenanthroline
CID 80258
Tris(1,10-phenanthroline)iron(2+)
CID 84602
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
US9981944, Example 114
CID 122478594
Bis(cyano-C)bis(1,10-phenanthroline-N1,N10)iron
CID 167165
Dichlororuthenium--4,7-diphenyl-1,10-phenanthroline (1/3)
CID 11980975
3,6-Bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
CID 166627599
5,10-Bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 166629241
Tris(1,10-phenanthroline)ruthenium(II) Bis(hexafluorophosphate)
CID 15198714
Tris(1,10-phenanthroline)cobalt(II) Bis(hexafluorophosphate)
CID 132274934
tris(4,7-diphenyl-1,10-phenanthroline)-rhodium (III)
CID 11979749

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
The IUPAC name of iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) (CID 139033647) is iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide).
What is the SMILES notation for iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
The canonical SMILES for iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) is FC(F)(F)c1cc([N-]c2cccc3cccnc23)c2ncc3ccccc3c2c1.FC(F)(F)c1cc([N-]c2cccc3cccnc23)c2ncc3ccccc3c2c1.[Fe+2].
What is the InChIKey of iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
The InChIKey is YCGVNYUGIQQWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H13F3N3.Fe/c2*24-23(25,26)16-11-18-17-8-2-1-5-15(17)13-28-22(18)20(12-16)29-19-9-3-6-14-7-4-10-27-21(14)19;/h2*1-13H;/q2*-1;+2.
What are the key properties of iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)?
iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) has a molecular weight of 832.59 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide) is sourced from PubChem (CID 139033647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).