iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid

C25H19F3IrN3O2- — CID 91866274

IUPACiridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid
SMILESCc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H14F3N2.C6H5NO2.Ir/c1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;8-6(9)5-3-1-2-4-7-5;/h3-7,9-11H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyMNIDZQAGMHYDQH-UHFFFAOYSA-N
MW642.66 g/mol
LogP6.02
Rot. Bonds3

About iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid

iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid (PubChem CID 91866274) has the molecular formula C25H19F3IrN3O2- and a molecular weight of 642.66 g/mol. Its IUPAC name is iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid
PubChem CID91866274
Molecular FormulaC25H19F3IrN3O2-
Molecular Weight642.66 g/mol
Exact Mass643.11
IUPAC Nameiridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid
SMILESCc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H14F3N2.C6H5NO2.Ir/c1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;8-6(9)5-3-1-2-4-7-5;/h3-7,9-11H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyMNIDZQAGMHYDQH-UHFFFAOYSA-N
XLogP6.02
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118723885
1-(4-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892207
1-(2,4-difluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892212
6-(4-Piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
CID 164585348
US10752596, Example 24
CID 138532224
US10752596, Example 36
CID 138532406
US10752596, Example 26
CID 138532477
US10752596, Example 13
CID 138653960
1-[(2,3,4-Trifluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 44549387
US10752596, Example 10
CID 138532231
US10752596, Example 79
CID 138532486

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid?
The IUPAC name of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid (CID 91866274) is iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid is Cc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid?
The InChIKey is MNIDZQAGMHYDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N2.C6H5NO2.Ir/c1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;8-6(9)5-3-1-2-4-7-5;/h3-7,9-11H,1-2H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid?
iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid has a molecular weight of 642.66 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pyridine-2-carboxylic acid is sourced from PubChem (CID 91866274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).