5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid

C27H30F4IrN3O2- — CID 140591590

IUPAC5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid
SMILESCCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C21H25F4N2.C6H5NO2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-26-20(27-15-16)17-11-12-19(22)18(13-17)21(23,24)25;8-6(9)5-3-1-2-4-7-5;/h12-15H,2-10H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyQCMUGWLVDGHIHL-UHFFFAOYSA-N
MW696.76 g/mol
LogP7.56
Rot. Bonds11

About 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid

5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid (PubChem CID 140591590) has the molecular formula C27H30F4IrN3O2- and a molecular weight of 696.76 g/mol. Its IUPAC name is 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid
PubChem CID140591590
Molecular FormulaC27H30F4IrN3O2-
Molecular Weight696.76 g/mol
Exact Mass697.19
IUPAC Name5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid
SMILESCCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C21H25F4N2.C6H5NO2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-26-20(27-15-16)17-11-12-19(22)18(13-17)21(23,24)25;8-6(9)5-3-1-2-4-7-5;/h12-15H,2-10H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyQCMUGWLVDGHIHL-UHFFFAOYSA-N
XLogP7.56
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
2-[(3aR,6aS)-5-[4-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181987
2-[(3aR,6aS)-5-[2-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122182099
US9969726, Example 69
CID 118577294
US9969726, Example 81
CID 118586685
1-Methyl-4-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)-1H-pyrrole-2-carboxylic acid
CID 118739782
6-(5-Fluoropyridin-3-yl)pyrimidine-4-carboxylic acid
CID 44633261
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
6-(2-Fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 57569348
6-(2-Fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid
CID 57569540
6-(6-Fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid
CID 57569578
Iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid (CID 140591590) is 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid is CCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid?
The InChIKey is QCMUGWLVDGHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N2.C6H5NO2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-26-20(27-15-16)17-11-12-19(22)18(13-17)21(23,24)25;8-6(9)5-3-1-2-4-7-5;/h12-15H,2-10H2,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid?
5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid has a molecular weight of 696.76 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 140591590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).