iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate

C42H22F6FeN10S2 — CID 139166165

IUPACiron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
SMILESFC(F)(F)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.FC(F)(F)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[Fe+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C20H11F3N4.2CNS.Fe/c2*21-20(22,23)14-8-2-1-5-11(14)19-26-17-12-6-3-9-24-15(12)16-13(18(17)27-19)7-4-10-25-16;2*2-1-3;/h2*1-10H,(H,26,27);;;/q;;2*-1;+2
InChIKeyCNYWBJRNMBWYET-UHFFFAOYSA-N
MW900.67 g/mol
LogP12.00
Rot. Bonds2

About iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate

iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate (PubChem CID 139166165) has the molecular formula C42H22F6FeN10S2 and a molecular weight of 900.67 g/mol. Its IUPAC name is iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate.

Molecular Properties

Compound Nameiron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
PubChem CID139166165
Molecular FormulaC42H22F6FeN10S2
Molecular Weight900.67 g/mol
Exact Mass900.07
IUPAC Nameiron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
SMILESFC(F)(F)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.FC(F)(F)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[Fe+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C20H11F3N4.2CNS.Fe/c2*21-20(22,23)14-8-2-1-5-11(14)19-26-17-12-6-3-9-24-15(12)16-13(18(17)27-19)7-4-10-25-16;2*2-1-3;/h2*1-10H,(H,26,27);;;/q;;2*-1;+2
InChIKeyCNYWBJRNMBWYET-UHFFFAOYSA-N
XLogP12.00
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.67
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Apto-253
CID 11960271
APTO-253 HCl
CID 133065448
2-(4-Fluoro-phenyl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 46866548
2-[4-(Trifluoromethyl)phenyl]-1,3,7,8-tetraaza-1H-cyclopenta[l]phenanthrene
CID 51352245
2-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 137643258
2-(6-fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 71263684
N-[2-[2-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710890
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; ruthenium(3+); hexafluorophosphate
CID 6481876
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; ruthenium(3+); dihexafluorophosphate
CID 6481879
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; pyrazine; ruthenium(2+); ruthenium(3+); trihexafluorophosphate
CID 11980901
2-(Indole-3-yl)-imidazolo[4,5-f][1,10]phenanthroline
CID 11209858
1,4-Bis(imidazo[4,5-f]-1,10-phenanthrolin-2-yl)benzene
CID 15492639

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
The IUPAC name of iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate (CID 139166165) is iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate.
What is the SMILES notation for iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
The canonical SMILES for iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate is FC(F)(F)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.FC(F)(F)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[Fe+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
The InChIKey is CNYWBJRNMBWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H11F3N4.2CNS.Fe/c2*21-20(22,23)14-8-2-1-5-11(14)19-26-17-12-6-3-9-24-15(12)16-13(18(17)27-19)7-4-10-25-16;2*2-1-3;/h2*1-10H,(H,26,27);;;/q;;2*-1;+2.
What are the key properties of iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate has a molecular weight of 900.67 g/mol, XLogP of 12.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate is sourced from PubChem (CID 139166165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).