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

C17H10F6IrN3O3S- — CID 58675853

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ncccn1.[Ir]
InChIInChI=1S/C13H6F6N.C4H4N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-10(8,9)4-5-2-1-3-6-4;/h1-5,7H;1-3H,(H,7,8,9);/q-1;;
InChIKeyOWOUGUYQBXDIHT-UHFFFAOYSA-N
MW642.56 g/mol
LogP4.31
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid (PubChem CID 58675853) has the molecular formula C17H10F6IrN3O3S- and a molecular weight of 642.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
PubChem CID58675853
Molecular FormulaC17H10F6IrN3O3S-
Molecular Weight642.56 g/mol
Exact Mass643.00
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ncccn1.[Ir]
InChIInChI=1S/C13H6F6N.C4H4N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-10(8,9)4-5-2-1-3-6-4;/h1-5,7H;1-3H,(H,7,8,9);/q-1;;
InChIKeyOWOUGUYQBXDIHT-UHFFFAOYSA-N
XLogP4.31
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.56
LogP ≤ 54.31
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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Related Compounds

2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
CID 58675828
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-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid
CID 58675908
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
CID 58675919
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
CID 58675929
2-Methylsulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]pyrimidine
CID 69607173
2-Methylsulfonyl-4-[6-(trifluoromethyl)pyridin-3-yl]pyrimidine
CID 117928034
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium
CID 140591511
4-[1-(2,2-Difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine
CID 146222678
[4-(4-Fluorophenyl)-6-(6-propan-2-ylpyridin-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate
CID 152379476
4-(Fluoromethyl)-2-methylsulfonyl-6-pyridin-2-ylpyrimidine
CID 153323943

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid (CID 58675853) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ncccn1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid?
The InChIKey is OWOUGUYQBXDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C4H4N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-10(8,9)4-5-2-1-3-6-4;/h1-5,7H;1-3H,(H,7,8,9);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid has a molecular weight of 642.56 g/mol, XLogP of 4.31, 2 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;pyrimidine-2-sulfonic acid is sourced from PubChem (CID 58675853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).