2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid

C17H9F7IrN3O5S- — CID 58675869

IUPAC2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid
SMILESFc1cc(OC(F)(F)F)c[c-]c1-c1ccccn1.O=S(=O)(O)c1cc(OC(F)(F)F)ncn1.[Ir]
InChIInChI=1S/C12H6F4NO.C5H3F3N2O4S.Ir/c13-10-7-8(18-12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;6-5(7,8)14-3-1-4(10-2-9-3)15(11,12)13;/h1-4,6-7H;1-2H,(H,11,12,13);/q-1;;
InChIKeyIKWWAFYIZHWLBU-UHFFFAOYSA-N
MW692.54 g/mol
LogP4.21
Rot. Bonds4

About 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid

2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid (PubChem CID 58675869) has the molecular formula C17H9F7IrN3O5S- and a molecular weight of 692.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid
PubChem CID58675869
Molecular FormulaC17H9F7IrN3O5S-
Molecular Weight692.54 g/mol
Exact Mass692.98
IUPAC Name2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid
SMILESFc1cc(OC(F)(F)F)c[c-]c1-c1ccccn1.O=S(=O)(O)c1cc(OC(F)(F)F)ncn1.[Ir]
InChIInChI=1S/C12H6F4NO.C5H3F3N2O4S.Ir/c13-10-7-8(18-12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;6-5(7,8)14-3-1-4(10-2-9-3)15(11,12)13;/h1-4,6-7H;1-2H,(H,11,12,13);/q-1;;
InChIKeyIKWWAFYIZHWLBU-UHFFFAOYSA-N
XLogP4.21
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid
CID 58675830
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675862
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;iridium
CID 58675868
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675854
Iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid
CID 58675876
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid
CID 58675883
Iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid
CID 58675896
Iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine
CID 58675927

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid (CID 58675869) is 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid is Fc1cc(OC(F)(F)F)c[c-]c1-c1ccccn1.O=S(=O)(O)c1cc(OC(F)(F)F)ncn1.[Ir].
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid?
The InChIKey is IKWWAFYIZHWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4NO.C5H3F3N2O4S.Ir/c13-10-7-8(18-12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;6-5(7,8)14-3-1-4(10-2-9-3)15(11,12)13;/h1-4,6-7H;1-2H,(H,11,12,13);/q-1;;.
What are the key properties of 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid?
2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid has a molecular weight of 692.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).