iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)

C48H24F12FeN6 — CID 146691264

IUPACiron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)
SMILESFC(F)(F)c1cc([N-]c2cc(C(F)(F)F)cc3c2ncc2ccccc23)c2ncccc2c1.FC(F)(F)c1cc([N-]c2cc(C(F)(F)F)cc3c2ncc2ccccc23)c2ncccc2c1.[Fe+2]
InChIInChI=1S/2C24H12F6N3.Fe/c2*25-23(26,27)15-8-13-5-3-7-31-21(13)19(10-15)33-20-11-16(24(28,29)30)9-18-17-6-2-1-4-14(17)12-32-22(18)20;/h2*1-12H;/q2*-1;+2
InChIKeyQIMMLYZJZZINDN-UHFFFAOYSA-N
MW968.58 g/mol
LogP16.62
Rot. Bonds4

About iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)

iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide) (PubChem CID 146691264) has the molecular formula C48H24F12FeN6 and a molecular weight of 968.58 g/mol. Its IUPAC name is iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide).

Molecular Properties

Compound Nameiron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)
PubChem CID146691264
Molecular FormulaC48H24F12FeN6
Molecular Weight968.58 g/mol
Exact Mass968.12
IUPAC Nameiron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)
SMILESFC(F)(F)c1cc([N-]c2cc(C(F)(F)F)cc3c2ncc2ccccc23)c2ncccc2c1.FC(F)(F)c1cc([N-]c2cc(C(F)(F)F)cc3c2ncc2ccccc23)c2ncccc2c1.[Fe+2]
InChIInChI=1S/2C24H12F6N3.Fe/c2*25-23(26,27)15-8-13-5-3-7-31-21(13)19(10-15)33-20-11-16(24(28,29)30)9-18-17-6-2-1-4-14(17)12-32-22(18)20;/h2*1-12H;/q2*-1;+2
InChIKeyQIMMLYZJZZINDN-UHFFFAOYSA-N
XLogP16.62
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.58
LogP ≤ 516.62
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([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)?
The IUPAC name of iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide) (CID 146691264) is iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide).
What is the SMILES notation for iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)?
The canonical SMILES for iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide) is FC(F)(F)c1cc([N-]c2cc(C(F)(F)F)cc3c2ncc2ccccc23)c2ncccc2c1.FC(F)(F)c1cc([N-]c2cc(C(F)(F)F)cc3c2ncc2ccccc23)c2ncccc2c1.[Fe+2].
What is the InChIKey of iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)?
The InChIKey is QIMMLYZJZZINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H12F6N3.Fe/c2*25-23(26,27)15-8-13-5-3-7-31-21(13)19(10-15)33-20-11-16(24(28,29)30)9-18-17-6-2-1-4-14(17)12-32-22(18)20;/h2*1-12H;/q2*-1;+2.
What are the key properties of iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide)?
iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide) has a molecular weight of 968.58 g/mol, XLogP of 16.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis([2-(trifluoromethyl)phenanthridin-4-yl]-[6-(trifluoromethyl)quinolin-8-yl]azanide) is sourced from PubChem (CID 146691264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).