2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium

C19H14F6IrN3O3S- — CID 58675828

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
SMILESCc1cc(C)nc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C6H8N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4-3-5(2)8-6(7-4)12(9,10)11;/h1-5,7H;3H,1-2H3,(H,9,10,11);/q-1;;
InChIKeyFRYUSBWPHOLEHW-UHFFFAOYSA-N
MW670.61 g/mol
LogP4.92
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium (PubChem CID 58675828) has the molecular formula C19H14F6IrN3O3S- and a molecular weight of 670.61 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
PubChem CID58675828
Molecular FormulaC19H14F6IrN3O3S-
Molecular Weight670.61 g/mol
Exact Mass671.03
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
SMILESCc1cc(C)nc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C6H8N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4-3-5(2)8-6(7-4)12(9,10)11;/h1-5,7H;3H,1-2H3,(H,9,10,11);/q-1;;
InChIKeyFRYUSBWPHOLEHW-UHFFFAOYSA-N
XLogP4.92
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.61
LogP ≤ 54.92
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-(Methylsulfonyl)-4-(pyridin-3-yl)pyrimidine
CID 46909855
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
CID 58675848
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
CID 58675853
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
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium
CID 140826473

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium (CID 58675828) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium is Cc1cc(C)nc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium?
The InChIKey is FRYUSBWPHOLEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C6H8N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4-3-5(2)8-6(7-4)12(9,10)11;/h1-5,7H;3H,1-2H3,(H,9,10,11);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium has a molecular weight of 670.61 g/mol, XLogP of 4.92, 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;4,6-dimethylpyrimidine-2-sulfonic acid;iridium is sourced from PubChem (CID 58675828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).