2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid

C19H10F9IrN2O4S- — CID 58675879

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccc(OC(F)(F)F)cn1.[Ir]
InChIInChI=1S/C13H6F6N.C6H4F3NO4S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-6(8,9)14-4-1-2-5(10-3-4)15(11,12)13;/h1-5,7H;1-3H,(H,11,12,13);/q-1;;
InChIKeyWSTWFLPDNFKEGT-UHFFFAOYSA-N
MW725.56 g/mol
LogP5.81
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid (PubChem CID 58675879) has the molecular formula C19H10F9IrN2O4S- and a molecular weight of 725.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid
PubChem CID58675879
Molecular FormulaC19H10F9IrN2O4S-
Molecular Weight725.56 g/mol
Exact Mass725.99
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccc(OC(F)(F)F)cn1.[Ir]
InChIInChI=1S/C13H6F6N.C6H4F3NO4S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-6(8,9)14-4-1-2-5(10-3-4)15(11,12)13;/h1-5,7H;1-3H,(H,11,12,13);/q-1;;
InChIKeyWSTWFLPDNFKEGT-UHFFFAOYSA-N
XLogP5.81
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid (CID 58675879) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccc(OC(F)(F)F)cn1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid?
The InChIKey is WSTWFLPDNFKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C6H4F3NO4S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-6(8,9)14-4-1-2-5(10-3-4)15(11,12)13;/h1-5,7H;1-3H,(H,11,12,13);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid has a molecular weight of 725.56 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid is sourced from PubChem (CID 58675879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).