2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone

C19H12F6IrN2O-2 — CID 59431415

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone
SMILESCC(=O)c1ccc[n-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C6H7NO.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-5(8)6-3-2-4-7-6;/h1-5,7H;2-4H,1H3,(H,7,8);/q-1;;/p-1
InChIKeyFZCXPUCKAOTRET-UHFFFAOYSA-M
MW590.52 g/mol
LogP5.43
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone (PubChem CID 59431415) has the molecular formula C19H12F6IrN2O-2 and a molecular weight of 590.52 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone
PubChem CID59431415
Molecular FormulaC19H12F6IrN2O-2
Molecular Weight590.52 g/mol
Exact Mass591.05
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone
SMILESCC(=O)c1ccc[n-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C6H7NO.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-5(8)6-3-2-4-7-6;/h1-5,7H;2-4H,1H3,(H,7,8);/q-1;;/p-1
InChIKeyFZCXPUCKAOTRET-UHFFFAOYSA-M
XLogP5.43
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone 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

1-(1-Methyl-1H-pyrrol-2-yl)-2-piperidin-1-yl-ethanone
CID 11333223
1-(1-Methyl-1H-pyrrol-2-yl)-2-piperidin-1-yl-propan-1-one
CID 11333500
(E)-1,3-bis(2-pyridyl)prop-2-en-1-one
CID 6474703
2,2,2-Trifluoro-1-(pyridin-2-yl)ethan-1-one
CID 20186054
2-Acetyl-1-(4-fluorobenzyl)pyrrole
CID 492693
1-[5-(Trifluoromethyl)pyridin-2-yl]ethan-1-one
CID 9836980
1-(4-(Trifluoromethyl)pyridin-2-yl)ethan-1-one
CID 10330130
1-[3-(Trifluoromethyl)pyridin-2-yl]ethan-1-one
CID 53403137
1-[1-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]pyrrol-2-yl]ethanone
CID 122189366
Methanone, bis(1-methyl-1H-pyrrol-2-yl)-
CID 11298409
1-[5-(2-Fluorobenzoyl)-1-methylpyrrol-2-yl]-2-pyridin-4-ylethanone
CID 164595727
1-[1-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]ethan-1-one
CID 82403740

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone (CID 59431415) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone is CC(=O)c1ccc[n-]1.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;iridium;1-pyrrol-1-id-2-ylethanone?
The InChIKey is FZCXPUCKAOTRET-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F6N.C6H7NO.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-5(8)6-3-2-4-7-6;/h1-5,7H;2-4H,1H3,(H,7,8);/q-1;;/p-1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone has a molecular weight of 590.52 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone is sourced from PubChem (CID 59431415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).