tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)

C78H48F18Fe3N12O24S6 — CID 139184215

IUPACtris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1
InChIInChI=1S/6C12H8N2O.6CHF3O3S.3Fe/c6*1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;6*2-1(3,4)8(5,6)7;;;/h6*1-8H;6*(H,5,6,7);;;/q;;;;;;;;;;;;3*+2/p-6
InChIKeyNAZJJQIIRKVYDZ-UHFFFAOYSA-H
MW2239.20 g/mol
LogP17.64
Rot. Bonds6

About tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)

tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate) (PubChem CID 139184215) has the molecular formula C78H48F18Fe3N12O24S6 and a molecular weight of 2239.20 g/mol. Its IUPAC name is tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)
PubChem CID139184215
Molecular FormulaC78H48F18Fe3N12O24S6
Molecular Weight2239.20 g/mol
Exact Mass2237.90
IUPAC Nametris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1
InChIInChI=1S/6C12H8N2O.6CHF3O3S.3Fe/c6*1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;6*2-1(3,4)8(5,6)7;;;/h6*1-8H;6*(H,5,6,7);;;/q;;;;;;;;;;;;3*+2/p-6
InChIKeyNAZJJQIIRKVYDZ-UHFFFAOYSA-H
XLogP17.64
TPSA576.72 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds6
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002239.20
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-pyridin-2-yl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157660283
CID 160441883
CID 160441883
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160548767
bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 161247105
2-[3-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[3-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[3-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 161158216
Osmium(2+);2-phenylpyridine;bis(2-pyridin-2-yl-1,3-benzoxazole)
CID 168119870
2,6-Dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate
CID 139036884

Frequently Asked Questions

What is the IUPAC name of tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)?
The IUPAC name of tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate) (CID 139184215) is tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate).
What is the SMILES notation for tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)?
The canonical SMILES for tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.
What is the InChIKey of tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)?
The InChIKey is NAZJJQIIRKVYDZ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C12H8N2O.6CHF3O3S.3Fe/c6*1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;6*2-1(3,4)8(5,6)7;;;/h6*1-8H;6*(H,5,6,7);;;/q;;;;;;;;;;;;3*+2/p-6.
What are the key properties of tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate)?
tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate) has a molecular weight of 2239.20 g/mol, XLogP of 17.64, 6 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iron(2+));hexakis(2-pyridin-2-yl-1,3-benzoxazole);hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139184215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).